Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 01:41:26 UTC |
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Update Date | 2021-09-26 22:58:38 UTC |
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HMDB ID | HMDB0248386 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Anazolene |
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Description | 4-hydroxy-5-{2-[4-(phenylamino)-5-sulfonaphthalen-1-yl]diazen-1-yl}naphthalene-2,7-disulfonic acid belongs to the class of organic compounds known as 1,1'-azonaphthalenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to the 1-position of a naphthalene ring system. Naphthalene is a compound made up of two fused benzene rings. Based on a literature review very few articles have been published on 4-hydroxy-5-{2-[4-(phenylamino)-5-sulfonaphthalen-1-yl]diazen-1-yl}naphthalene-2,7-disulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Anazolene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Anazolene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | OC1=CC(=CC2=CC(=CC(N=NC3=C4C=CC=C(C4=C(NC4=CC=CC=C4)C=C3)S(O)(=O)=O)=C12)S(O)(=O)=O)S(O)(=O)=O InChI=1S/C26H19N3O10S3/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39) |
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Synonyms | Value | Source |
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4-Hydroxy-5-{2-[4-(phenylamino)-5-sulfonaphthalen-1-yl]diazen-1-yl}naphthalene-2,7-disulfonate | Generator | 4-Hydroxy-5-{2-[4-(phenylamino)-5-sulphonaphthalen-1-yl]diazen-1-yl}naphthalene-2,7-disulphonate | Generator | 4-Hydroxy-5-{2-[4-(phenylamino)-5-sulphonaphthalen-1-yl]diazen-1-yl}naphthalene-2,7-disulphonic acid | Generator | 8-(4-Anilino-5-sulfO-1-naphthylazo)-1-naphthol-3,6-disulfonic acid | MeSH |
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Chemical Formula | C26H19N3O10S3 |
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Average Molecular Weight | 629.63 |
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Monoisotopic Molecular Weight | 629.023257346 |
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IUPAC Name | 4-hydroxy-5-{2-[4-(phenylamino)-5-sulfonaphthalen-1-yl]diazen-1-yl}naphthalene-2,7-disulfonic acid |
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Traditional Name | 4-hydroxy-5-{2-[4-(phenylamino)-5-sulfonaphthalen-1-yl]diazen-1-yl}naphthalene-2,7-disulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | OC1=CC(=CC2=CC(=CC(N=NC3=C4C=CC=C(C4=C(NC4=CC=CC=C4)C=C3)S(O)(=O)=O)=C12)S(O)(=O)=O)S(O)(=O)=O |
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InChI Identifier | InChI=1S/C26H19N3O10S3/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39) |
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InChI Key | QFVHZQCOUORWEI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,1'-azonaphthalenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to the 1-position of a naphthalene ring system. Naphthalene is a compound made up of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | 1,1'-azonaphthalenes |
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Direct Parent | 1,1'-azonaphthalenes |
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Alternative Parents | |
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Substituents | - 1,1'-azonaphthalene
- Naphthalene sulfonate
- 1-naphthalene sulfonic acid or derivatives
- 2-naphthalene sulfonic acid or derivatives
- Naphthalene sulfonic acid or derivatives
- 1-naphthalene sulfonate
- 2-naphthalene sulfonate
- 1-naphthol
- Arylsulfonic acid or derivatives
- 1-sulfo,2-unsubstituted aromatic compound
- Aniline or substituted anilines
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Azo compound
- Propargyl-type 1,3-dipolar organic compound
- Secondary amine
- Organic 1,3-dipolar compound
- Organic nitrogen compound
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Amine
- Hydrocarbon derivative
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Anazolene,1TMS,isomer #5 | C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N=NC2=CC(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O)=CC(O)=C23)C2=CC=CC(S(=O)(=O)O)=C12 | 5598.9 | Semi standard non polar | 33892256 | Anazolene,1TMS,isomer #5 | C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N=NC2=CC(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O)=CC(O)=C23)C2=CC=CC(S(=O)(=O)O)=C12 | 5191.3 | Standard non polar | 33892256 | Anazolene,1TMS,isomer #5 | C[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N=NC2=CC(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O)=CC(O)=C23)C2=CC=CC(S(=O)(=O)O)=C12 | 8705.7 | Standard polar | 33892256 | Anazolene,2TMS,isomer #1 | C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 5737.9 | Semi standard non polar | 33892256 | Anazolene,2TMS,isomer #1 | C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 5345.3 | Standard non polar | 33892256 | Anazolene,2TMS,isomer #1 | C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 8160.9 | Standard polar | 33892256 | Anazolene,2TMS,isomer #10 | C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1 | 5389.3 | Semi standard non polar | 33892256 | Anazolene,2TMS,isomer #10 | C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1 | 5348.4 | Standard non polar | 33892256 | Anazolene,2TMS,isomer #10 | C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1 | 8055.8 | Standard polar | 33892256 | Anazolene,2TMS,isomer #2 | C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 5729.0 | Semi standard non polar | 33892256 | Anazolene,2TMS,isomer #2 | C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 5345.2 | Standard non polar | 33892256 | Anazolene,2TMS,isomer #2 | C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 8165.7 | Standard polar | 33892256 | Anazolene,2TMS,isomer #3 | C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12 | 5742.8 | Semi standard non polar | 33892256 | Anazolene,2TMS,isomer #3 | C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12 | 5324.3 | Standard non polar | 33892256 | Anazolene,2TMS,isomer #3 | C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12 | 8205.2 | Standard polar | 33892256 | Anazolene,2TMS,isomer #4 | C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 5486.5 | Semi standard non polar | 33892256 | Anazolene,2TMS,isomer #4 | C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 5235.2 | Standard non polar | 33892256 | Anazolene,2TMS,isomer #4 | C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 8034.6 | Standard polar | 33892256 | Anazolene,2TMS,isomer #5 | C[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(NC3=CC=CC=C3)C3=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1 | 5646.8 | Semi standard non polar | 33892256 | Anazolene,2TMS,isomer #5 | C[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(NC3=CC=CC=C3)C3=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1 | 5373.6 | Standard non polar | 33892256 | Anazolene,2TMS,isomer #5 | C[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(NC3=CC=CC=C3)C3=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1 | 8191.8 | Standard polar | 33892256 | Anazolene,2TMS,isomer #6 | C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1 | 5641.8 | Semi standard non polar | 33892256 | Anazolene,2TMS,isomer #6 | C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1 | 5368.2 | Standard non polar | 33892256 | Anazolene,2TMS,isomer #6 | C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1 | 8192.1 | Standard polar | 33892256 | Anazolene,2TMS,isomer #7 | C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(N=NC3=CC(S(=O)(=O)O)=CC4=CC(S(=O)(=O)O)=CC(O)=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C)=C12 | 5406.1 | Semi standard non polar | 33892256 | Anazolene,2TMS,isomer #7 | C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(N=NC3=CC(S(=O)(=O)O)=CC4=CC(S(=O)(=O)O)=CC(O)=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C)=C12 | 5329.9 | Standard non polar | 33892256 | Anazolene,2TMS,isomer #7 | C[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(N=NC3=CC(S(=O)(=O)O)=CC4=CC(S(=O)(=O)O)=CC(O)=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C)=C12 | 8089.1 | Standard polar | 33892256 | Anazolene,2TMS,isomer #8 | C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1 | 5623.4 | Semi standard non polar | 33892256 | Anazolene,2TMS,isomer #8 | C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1 | 5361.4 | Standard non polar | 33892256 | Anazolene,2TMS,isomer #8 | C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1 | 8153.4 | Standard polar | 33892256 | Anazolene,2TMS,isomer #9 | C[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C3=C(S(=O)(=O)O)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1 | 5390.9 | Semi standard non polar | 33892256 | Anazolene,2TMS,isomer #9 | C[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C3=C(S(=O)(=O)O)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1 | 5353.1 | Standard non polar | 33892256 | Anazolene,2TMS,isomer #9 | C[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C3=C(S(=O)(=O)O)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1 | 8055.2 | Standard polar | 33892256 | Anazolene,3TMS,isomer #1 | C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 5500.0 | Semi standard non polar | 33892256 | Anazolene,3TMS,isomer #1 | C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 5455.5 | Standard non polar | 33892256 | Anazolene,3TMS,isomer #1 | C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 7609.9 | Standard polar | 33892256 | Anazolene,3TMS,isomer #10 | C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1 | 5213.0 | Semi standard non polar | 33892256 | Anazolene,3TMS,isomer #10 | C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1 | 5473.5 | Standard non polar | 33892256 | Anazolene,3TMS,isomer #10 | C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1 | 7515.0 | Standard polar | 33892256 | Anazolene,3TMS,isomer #2 | C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12 | 5519.5 | Semi standard non polar | 33892256 | Anazolene,3TMS,isomer #2 | C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12 | 5463.7 | Standard non polar | 33892256 | Anazolene,3TMS,isomer #2 | C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12 | 7645.6 | Standard polar | 33892256 | Anazolene,3TMS,isomer #3 | C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 5318.2 | Semi standard non polar | 33892256 | Anazolene,3TMS,isomer #3 | C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 5404.6 | Standard non polar | 33892256 | Anazolene,3TMS,isomer #3 | C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 7491.5 | Standard polar | 33892256 | Anazolene,3TMS,isomer #4 | C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12 | 5514.0 | Semi standard non polar | 33892256 | Anazolene,3TMS,isomer #4 | C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12 | 5463.3 | Standard non polar | 33892256 | Anazolene,3TMS,isomer #4 | C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12 | 7650.3 | Standard polar | 33892256 | Anazolene,3TMS,isomer #5 | C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 5309.3 | Semi standard non polar | 33892256 | Anazolene,3TMS,isomer #5 | C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 5404.4 | Standard non polar | 33892256 | Anazolene,3TMS,isomer #5 | C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 7496.1 | Standard polar | 33892256 | Anazolene,3TMS,isomer #6 | C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12 | 5323.9 | Semi standard non polar | 33892256 | Anazolene,3TMS,isomer #6 | C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12 | 5378.8 | Standard non polar | 33892256 | Anazolene,3TMS,isomer #6 | C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=C12 | 7525.3 | Standard polar | 33892256 | Anazolene,3TMS,isomer #7 | C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1 | 5433.1 | Semi standard non polar | 33892256 | Anazolene,3TMS,isomer #7 | C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1 | 5483.7 | Standard non polar | 33892256 | Anazolene,3TMS,isomer #7 | C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C1 | 7663.8 | Standard polar | 33892256 | Anazolene,3TMS,isomer #8 | C[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C3=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1 | 5225.1 | Semi standard non polar | 33892256 | Anazolene,3TMS,isomer #8 | C[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C3=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1 | 5475.2 | Standard non polar | 33892256 | Anazolene,3TMS,isomer #8 | C[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C)C3=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1 | 7544.8 | Standard polar | 33892256 | Anazolene,3TMS,isomer #9 | C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1 | 5225.4 | Semi standard non polar | 33892256 | Anazolene,3TMS,isomer #9 | C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1 | 5471.5 | Standard non polar | 33892256 | Anazolene,3TMS,isomer #9 | C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C)C4=C(S(=O)(=O)O[Si](C)(C)C)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1 | 7545.1 | Standard polar | 33892256 | Anazolene,1TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N=NC2=CC(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O)=CC(O)=C23)C2=CC=CC(S(=O)(=O)O)=C12 | 5846.8 | Semi standard non polar | 33892256 | Anazolene,1TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N=NC2=CC(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O)=CC(O)=C23)C2=CC=CC(S(=O)(=O)O)=C12 | 5409.3 | Standard non polar | 33892256 | Anazolene,1TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1)C1=CC=C(N=NC2=CC(S(=O)(=O)O)=CC3=CC(S(=O)(=O)O)=CC(O)=C23)C2=CC=CC(S(=O)(=O)O)=C12 | 8464.9 | Standard polar | 33892256 | Anazolene,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 6120.7 | Semi standard non polar | 33892256 | Anazolene,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 5852.3 | Standard non polar | 33892256 | Anazolene,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 7909.1 | Standard polar | 33892256 | Anazolene,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1 | 5816.5 | Semi standard non polar | 33892256 | Anazolene,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1 | 5845.2 | Standard non polar | 33892256 | Anazolene,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1 | 7771.8 | Standard polar | 33892256 | Anazolene,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 6111.6 | Semi standard non polar | 33892256 | Anazolene,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 5851.6 | Standard non polar | 33892256 | Anazolene,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 7914.3 | Standard polar | 33892256 | Anazolene,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C34)=C12 | 6133.1 | Semi standard non polar | 33892256 | Anazolene,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C34)=C12 | 5815.4 | Standard non polar | 33892256 | Anazolene,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C34)=C12 | 7947.5 | Standard polar | 33892256 | Anazolene,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 5885.0 | Semi standard non polar | 33892256 | Anazolene,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 5667.1 | Standard non polar | 33892256 | Anazolene,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=CC(N=NC3=CC=C(N(C4=CC=CC=C4)[Si](C)(C)C(C)(C)C)C4=C(S(=O)(=O)O)C=CC=C34)=C12 | 7800.0 | Standard polar | 33892256 | Anazolene,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(NC3=CC=CC=C3)C3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1 | 6058.9 | Semi standard non polar | 33892256 | Anazolene,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(NC3=CC=CC=C3)C3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1 | 5927.1 | Standard non polar | 33892256 | Anazolene,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(NC3=CC=CC=C3)C3=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1 | 7913.1 | Standard polar | 33892256 | Anazolene,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1 | 6054.7 | Semi standard non polar | 33892256 | Anazolene,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1 | 5924.2 | Standard non polar | 33892256 | Anazolene,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=CC=C34)=CC(S(=O)(=O)O)=CC2=C1 | 7913.6 | Standard polar | 33892256 | Anazolene,2TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(N=NC3=CC(S(=O)(=O)O)=CC4=CC(S(=O)(=O)O)=CC(O)=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C12 | 5835.7 | Semi standard non polar | 33892256 | Anazolene,2TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(N=NC3=CC(S(=O)(=O)O)=CC4=CC(S(=O)(=O)O)=CC(O)=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C12 | 5811.5 | Standard non polar | 33892256 | Anazolene,2TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=CC2=C(N=NC3=CC(S(=O)(=O)O)=CC4=CC(S(=O)(=O)O)=CC(O)=C34)C=CC(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C12 | 7799.2 | Standard polar | 33892256 | Anazolene,2TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1 | 6040.3 | Semi standard non polar | 33892256 | Anazolene,2TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1 | 5924.6 | Standard non polar | 33892256 | Anazolene,2TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C(N=NC3=CC=C(NC4=CC=CC=C4)C4=C(S(=O)(=O)O)C=CC=C34)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C1 | 7879.5 | Standard polar | 33892256 | Anazolene,2TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C3=C(S(=O)(=O)O)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1 | 5818.4 | Semi standard non polar | 33892256 | Anazolene,2TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C3=C(S(=O)(=O)O)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1 | 5847.6 | Standard non polar | 33892256 | Anazolene,2TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(N=NC2=CC=C(N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C3=C(S(=O)(=O)O)C=CC=C23)=C2C(O)=CC(S(=O)(=O)O)=CC2=C1 | 7771.0 | Standard polar | 33892256 |
|
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Anazolene GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Anazolene GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Anazolene GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Anazolene GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Anazolene GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Anazolene GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Anazolene GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Anazolene GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anazolene 10V, Positive-QTOF | splash10-001i-0000019000-db4aae804074509f5e75 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anazolene 20V, Positive-QTOF | splash10-00ls-0002579000-147be7ba5dbec00361ba | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anazolene 40V, Positive-QTOF | splash10-014r-4091652000-92999e5bbcfe82f402ab | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anazolene 10V, Negative-QTOF | splash10-004i-0000009000-4760286e93e86a53676f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anazolene 20V, Negative-QTOF | splash10-0059-6000019000-60aa7850cfd59b4f7ef6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anazolene 40V, Negative-QTOF | splash10-00ur-8300983000-c499b5ff5f0ed4c6a74d | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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