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 00:04:31 UTC |
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Update Date | 2021-09-26 22:56:31 UTC |
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HMDB ID | HMDB0247058 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 6-Fluoro-DL-tryptophan |
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Description | 6-Fluoro-DL-tryptophan belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Based on a literature review very few articles have been published on 6-Fluoro-DL-tryptophan. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-fluoro-dl-tryptophan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Fluoro-DL-tryptophan 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 | NC(CC1=CNC2=C1C=CC(F)=C2)C(O)=O InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16) |
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Synonyms | Value | Source |
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6-Fluorotryptophan | MeSH | 6-Fluorotryptophan, (DL)-isomer | MeSH | 6-Fluorotryptophan, (L)-isomer | MeSH |
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Chemical Formula | C11H11FN2O2 |
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Average Molecular Weight | 222.219 |
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Monoisotopic Molecular Weight | 222.080455765 |
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IUPAC Name | 2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid |
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Traditional Name | 6-fluorotryptophan |
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CAS Registry Number | Not Available |
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SMILES | NC(CC1=CNC2=C1C=CC(F)=C2)C(O)=O |
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InChI Identifier | InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16) |
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InChI Key | YMEXGEAJNZRQEH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Indolyl carboxylic acids and derivatives |
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Direct Parent | Indolyl carboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Indolyl carboxylic acid derivative
- Alpha-amino acid
- Alpha-amino acid or derivatives
- 3-alkylindole
- Indole
- Aralkylamine
- Aryl fluoride
- Aryl halide
- Benzenoid
- Substituted pyrrole
- Heteroaromatic compound
- Pyrrole
- Amino acid or derivatives
- Amino acid
- Carboxylic acid derivative
- Carboxylic acid
- Azacycle
- Monocarboxylic acid or derivatives
- Organopnictogen compound
- Primary aliphatic amine
- Primary amine
- Amine
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organohalogen compound
- Organofluoride
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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6-Fluoro-DL-tryptophan,2TMS,isomer #1 | C[Si](C)(C)NC(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C | 2157.9 | Semi standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,2TMS,isomer #1 | C[Si](C)(C)NC(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C | 2139.1 | Standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,2TMS,isomer #1 | C[Si](C)(C)NC(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C | 2513.8 | Standard polar | 33892256 | 6-Fluoro-DL-tryptophan,2TMS,isomer #2 | C[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12 | 2182.8 | Semi standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,2TMS,isomer #2 | C[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12 | 2115.3 | Standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,2TMS,isomer #2 | C[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12 | 2630.0 | Standard polar | 33892256 | 6-Fluoro-DL-tryptophan,2TMS,isomer #3 | C[Si](C)(C)N(C(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C | 2318.6 | Semi standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,2TMS,isomer #3 | C[Si](C)(C)N(C(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C | 2245.2 | Standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,2TMS,isomer #3 | C[Si](C)(C)N(C(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C | 2714.2 | Standard polar | 33892256 | 6-Fluoro-DL-tryptophan,2TMS,isomer #4 | C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)C(=O)O | 2203.3 | Semi standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,2TMS,isomer #4 | C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)C(=O)O | 2184.0 | Standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,2TMS,isomer #4 | C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)C(=O)O | 2651.3 | Standard polar | 33892256 | 6-Fluoro-DL-tryptophan,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC(F)=CC=C12)N([Si](C)(C)C)[Si](C)(C)C | 2332.4 | Semi standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC(F)=CC=C12)N([Si](C)(C)C)[Si](C)(C)C | 2286.7 | Standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC(F)=CC=C12)N([Si](C)(C)C)[Si](C)(C)C | 2429.5 | Standard polar | 33892256 | 6-Fluoro-DL-tryptophan,3TMS,isomer #2 | C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C | 2194.0 | Semi standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,3TMS,isomer #2 | C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C | 2208.4 | Standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,3TMS,isomer #2 | C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C | 2393.8 | Standard polar | 33892256 | 6-Fluoro-DL-tryptophan,3TMS,isomer #3 | C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C | 2386.8 | Semi standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,3TMS,isomer #3 | C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C | 2320.7 | Standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,3TMS,isomer #3 | C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C | 2553.0 | Standard polar | 33892256 | 6-Fluoro-DL-tryptophan,4TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)N([Si](C)(C)C)[Si](C)(C)C | 2419.8 | Semi standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,4TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)N([Si](C)(C)C)[Si](C)(C)C | 2356.6 | Standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,4TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC(F)=CC=C12)N([Si](C)(C)C)[Si](C)(C)C | 2361.3 | Standard polar | 33892256 | 6-Fluoro-DL-tryptophan,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C | 2630.2 | Semi standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C | 2576.1 | Standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C | 2723.9 | Standard polar | 33892256 | 6-Fluoro-DL-tryptophan,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12 | 2660.5 | Semi standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12 | 2537.8 | Standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12 | 2784.7 | Standard polar | 33892256 | 6-Fluoro-DL-tryptophan,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C | 2809.8 | Semi standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C | 2655.8 | Standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C | 2825.6 | Standard polar | 33892256 | 6-Fluoro-DL-tryptophan,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)C(=O)O | 2689.7 | Semi standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)C(=O)O | 2592.8 | Standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)C(=O)O | 2815.5 | Standard polar | 33892256 | 6-Fluoro-DL-tryptophan,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC(F)=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3015.9 | Semi standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC(F)=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2916.1 | Standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC(F)=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2726.4 | Standard polar | 33892256 | 6-Fluoro-DL-tryptophan,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C | 2854.6 | Semi standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C | 2821.4 | Standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C | 2709.4 | Standard polar | 33892256 | 6-Fluoro-DL-tryptophan,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C | 3066.3 | Semi standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C | 2880.4 | Standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C | 2784.4 | Standard polar | 33892256 | 6-Fluoro-DL-tryptophan,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3233.9 | Semi standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3093.2 | Standard non polar | 33892256 | 6-Fluoro-DL-tryptophan,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC(F)=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2732.2 | 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 - 6-Fluoro-DL-tryptophan GC-MS (Non-derivatized) - 70eV, Positive | splash10-004j-6920000000-b19d5a15df58148b2ecc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Fluoro-DL-tryptophan GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Fluoro-DL-tryptophan GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Fluoro-DL-tryptophan GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Fluoro-DL-tryptophan GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Fluoro-DL-tryptophan GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Fluoro-DL-tryptophan GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Fluoro-DL-tryptophan GC-MS (TBDMS_1_3) - 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 20V, Positive-QTOF | splash10-03dr-0900000000-403b3854adb2c13fc0f7 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 40V, Positive-QTOF | splash10-0a4r-0900000000-861620b0e11f138534c3 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 10V, Positive-QTOF | splash10-08fr-0960000000-fc88c5742080c96031db | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 40V, Negative-QTOF | splash10-001i-0900000000-49793ec781d886097237 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 20V, Negative-QTOF | splash10-001i-0900000000-ab8e52e71ff3664c3421 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 10V, Negative-QTOF | splash10-00di-0980000000-f4bada1f7d26aefdcd20 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 10V, Positive-QTOF | splash10-076r-0690000000-85114ed7a6e9f61d7c10 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 20V, Positive-QTOF | splash10-03di-0900000000-7dea04c1f4ab549f66a0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 40V, Positive-QTOF | splash10-03di-0900000000-65318b069e96e62dda27 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 10V, Negative-QTOF | splash10-0089-0970000000-c6ae15fdd02d2151ef3a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 20V, Negative-QTOF | splash10-001i-3900000000-98f56cbd9b77f9173e1d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Fluoro-DL-tryptophan 40V, Negative-QTOF | splash10-001i-2900000000-dae87a1d3ff36d82593c | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 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 | 13C NMR Spectrum (1D, 400 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 | 1H NMR Spectrum (1D, 500 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, 600 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 | 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 | 1H NMR Spectrum (1D, 800 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, 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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