Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 19:40:24 UTC |
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Update Date | 2022-03-07 02:54:13 UTC |
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HMDB ID | HMDB0034767 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid |
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Description | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid, also known as 1-(5-sulfanyl-3,4-dihydro-2H-pyrrol-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate, belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid has been detected, but not quantified in, root vegetables. This could make (1R*,3R*,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid. |
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Structure | OC(=O)C1CC2=C(NC3=C2C=CC=C3)C(N1)C1CCNC1=S InChI=1S/C16H17N3O2S/c20-16(21)12-7-10-8-3-1-2-4-11(8)18-14(10)13(19-12)9-5-6-17-15(9)22/h1-4,9,12-13,18-19H,5-7H2,(H,17,22)(H,20,21) |
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Synonyms | Value | Source |
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(1R*,3R*,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-b-carboline-3-carboxylate | Generator | (1R*,3R*,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-b-carboline-3-carboxylic acid | Generator | (1R*,3R*,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylate | Generator | (1R*,3R*,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-β-carboline-3-carboxylate | Generator | (1R*,3R*,3's*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-β-carboline-3-carboxylic acid | Generator | 1-(5-Sulfanyl-3,4-dihydro-2H-pyrrol-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate | HMDB | 1-(5-Sulphanyl-3,4-dihydro-2H-pyrrol-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate | HMDB | 1-(5-Sulphanyl-3,4-dihydro-2H-pyrrol-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid | HMDB | (1R*,3S*,3'r*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-b-carboline-3-carboxylate | HMDB | (1R*,3S*,3'r*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-b-carboline-3-carboxylic acid | HMDB | (1R*,3S*,3'r*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylate | HMDB | (1R*,3S*,3'r*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-β-carboline-3-carboxylate | HMDB | (1R*,3S*,3'r*)-1,2,3,4-tetrahydro-1-(2-thio-3-pyrrolidinyl)-β-carboline-3-carboxylic acid | HMDB |
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Chemical Formula | C16H17N3O2S |
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Average Molecular Weight | 315.39 |
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Monoisotopic Molecular Weight | 315.104147493 |
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IUPAC Name | 1-(2-sulfanylidenepyrrolidin-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid |
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Traditional Name | 1-(2-sulfanylidenepyrrolidin-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1CC2=C(NC3=C2C=CC=C3)C(N1)C1CCNC1=S |
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InChI Identifier | InChI=1S/C16H17N3O2S/c20-16(21)12-7-10-8-3-1-2-4-11(8)18-14(10)13(19-12)9-5-6-17-15(9)22/h1-4,9,12-13,18-19H,5-7H2,(H,17,22)(H,20,21) |
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InChI Key | YHAYSIGUKKXZJH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Harmala alkaloids |
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Sub Class | Not Available |
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Direct Parent | Harmala alkaloids |
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Alternative Parents | |
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Substituents | - Harman
- Beta-carboline
- Pyridoindole
- Alpha-amino acid
- Alpha-amino acid or derivatives
- 3-alkylindole
- Indole
- Indole or derivatives
- Aralkylamine
- Benzenoid
- Heteroaromatic compound
- Thiolactam
- Pyrrole
- Pyrrolidine
- Amino acid or derivatives
- Amino acid
- Carboxylic acid derivative
- Carboxylic acid
- Secondary aliphatic amine
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Secondary amine
- Organopnictogen compound
- Hydrocarbon derivative
- Amine
- Organic oxygen compound
- Organic nitrogen compound
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Organosulfur compound
- Thiocarbonyl group
- Carbonyl group
- 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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Not Available | 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid | OC(=O)C1CC2=C(NC3=C2C=CC=C3)C(N1)C1CCNC1=S | 5278.8 | Standard polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid | OC(=O)C1CC2=C(NC3=C2C=CC=C3)C(N1)C1CCNC1=S | 3050.5 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid | OC(=O)C1CC2=C(NC3=C2C=CC=C3)C(N1)C1CCNC1=S | 3533.5 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCNC2=S)N1 | 3284.2 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TMS,isomer #2 | C[Si](C)(C)N1C2=C(CC(C(=O)O)NC2C2CCNC2=S)C2=CC=CC=C21 | 3287.6 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TMS,isomer #3 | C[Si](C)(C)N1C(C(=O)O)CC2=C([NH]C3=CC=CC=C23)C1C1CCNC1=S | 3282.5 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TMS,isomer #4 | C[Si](C)(C)N1CCC(C2NC(C(=O)O)CC3=C2[NH]C2=CC=CC=C32)C1=S | 3339.3 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1)N([Si](C)(C)C)C1=CC=CC=C21 | 3187.3 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1)N([Si](C)(C)C)C1=CC=CC=C21 | 2879.6 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #2 | C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCN([Si](C)(C)C)C2=S)N1 | 3241.1 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #2 | C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCN([Si](C)(C)C)C2=S)N1 | 2947.3 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #3 | C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCNC2=S)N1[Si](C)(C)C | 3187.9 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #3 | C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCNC2=S)N1[Si](C)(C)C | 2923.9 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #4 | C[Si](C)(C)N1C(C(=O)O)CC2=C(C1C1CCNC1=S)N([Si](C)(C)C)C1=CC=CC=C21 | 3182.4 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #4 | C[Si](C)(C)N1C(C(=O)O)CC2=C(C1C1CCNC1=S)N([Si](C)(C)C)C1=CC=CC=C21 | 2941.0 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #5 | C[Si](C)(C)N1CCC(C2NC(C(=O)O)CC3=C2N([Si](C)(C)C)C2=CC=CC=C32)C1=S | 3212.5 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #5 | C[Si](C)(C)N1CCC(C2NC(C(=O)O)CC3=C2N([Si](C)(C)C)C2=CC=CC=C32)C1=S | 2980.2 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #6 | C[Si](C)(C)N1CCC(C2C3=C(CC(C(=O)O)N2[Si](C)(C)C)C2=CC=CC=C2[NH]3)C1=S | 3181.6 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TMS,isomer #6 | C[Si](C)(C)N1CCC(C2C3=C(CC(C(=O)O)N2[Si](C)(C)C)C2=CC=CC=C2[NH]3)C1=S | 2997.8 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCN([Si](C)(C)C)C3=S)N1)N([Si](C)(C)C)C1=CC=CC=C21 | 3138.2 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCN([Si](C)(C)C)C3=S)N1)N([Si](C)(C)C)C1=CC=CC=C21 | 3025.4 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #2 | C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C21 | 3148.9 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #2 | C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C21 | 2987.7 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #3 | C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCN([Si](C)(C)C)C2=S)N1[Si](C)(C)C | 3144.1 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #3 | C[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCN([Si](C)(C)C)C2=S)N1[Si](C)(C)C | 3037.3 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #4 | C[Si](C)(C)N1CCC(C2C3=C(CC(C(=O)O)N2[Si](C)(C)C)C2=CC=CC=C2N3[Si](C)(C)C)C1=S | 3126.4 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TMS,isomer #4 | C[Si](C)(C)N1CCC(C2C3=C(CC(C(=O)O)N2[Si](C)(C)C)C2=CC=CC=C2N3[Si](C)(C)C)C1=S | 3091.2 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,4TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCN([Si](C)(C)C)C3=S)N1[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C21 | 3121.4 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,4TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CC2=C(C(C3CCN([Si](C)(C)C)C3=S)N1[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C21 | 3123.9 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCNC2=S)N1 | 3512.5 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C2=C(CC(C(=O)O)NC2C2CCNC2=S)C2=CC=CC=C21 | 3500.2 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1C(C(=O)O)CC2=C([NH]C3=CC=CC=C23)C1C1CCNC1=S | 3517.7 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)N1CCC(C2NC(C(=O)O)CC3=C2[NH]C2=CC=CC=C32)C1=S | 3555.0 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21 | 3574.8 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21 | 3371.1 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCN([Si](C)(C)C(C)(C)C)C2=S)N1 | 3633.7 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCN([Si](C)(C)C(C)(C)C)C2=S)N1 | 3432.9 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCNC2=S)N1[Si](C)(C)C(C)(C)C | 3609.9 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCNC2=S)N1[Si](C)(C)C(C)(C)C | 3413.6 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)N1C(C(=O)O)CC2=C(C1C1CCNC1=S)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21 | 3594.4 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)N1C(C(=O)O)CC2=C(C1C1CCNC1=S)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21 | 3422.0 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)N1CCC(C2NC(C(=O)O)CC3=C2N([Si](C)(C)C(C)(C)C)C2=CC=CC=C32)C1=S | 3592.6 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)N1CCC(C2NC(C(=O)O)CC3=C2N([Si](C)(C)C(C)(C)C)C2=CC=CC=C32)C1=S | 3450.8 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)N1CCC(C2C3=C(CC(C(=O)O)N2[Si](C)(C)C(C)(C)C)C2=CC=CC=C2[NH]3)C1=S | 3662.4 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)N1CCC(C2C3=C(CC(C(=O)O)N2[Si](C)(C)C(C)(C)C)C2=CC=CC=C2[NH]3)C1=S | 3468.1 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C3CCN([Si](C)(C)C(C)(C)C)C3=S)N1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21 | 3655.7 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C3CCN([Si](C)(C)C(C)(C)C)C3=S)N1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21 | 3689.4 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21 | 3693.3 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C3CCNC3=S)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21 | 3652.6 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCN([Si](C)(C)C(C)(C)C)C2=S)N1[Si](C)(C)C(C)(C)C | 3740.1 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C([NH]C3=CC=CC=C23)C(C2CCN([Si](C)(C)C(C)(C)C)C2=S)N1[Si](C)(C)C(C)(C)C | 3726.5 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)N1CCC(C2C3=C(CC(C(=O)O)N2[Si](C)(C)C(C)(C)C)C2=CC=CC=C2N3[Si](C)(C)C(C)(C)C)C1=S | 3725.5 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)N1CCC(C2C3=C(CC(C(=O)O)N2[Si](C)(C)C(C)(C)C)C2=CC=CC=C2N3[Si](C)(C)C(C)(C)C)C1=S | 3748.8 | Standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C3CCN([Si](C)(C)C(C)(C)C)C3=S)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21 | 3821.6 | Semi standard non polar | 33892256 | (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CC2=C(C(C3CCN([Si](C)(C)C(C)(C)C)C3=S)N1[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21 | 3939.8 | Standard non 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 - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-01bc-3970000000-9b86c453c717e8e5dca0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid GC-MS (1 TMS) - 70eV, Positive | splash10-00di-3390000000-da04167ef1d726b80c51 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 10V, Positive-QTOF | splash10-014i-0098000000-cc895fde64c013d12762 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 20V, Positive-QTOF | splash10-01x9-0390000000-09e5616dc9a04049286b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 40V, Positive-QTOF | splash10-001i-3950000000-cec9bbe8e2516427043f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 10V, Negative-QTOF | splash10-001i-1092000000-372294c670e45f359743 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 20V, Negative-QTOF | splash10-01qi-1092000000-4569a54b49cccbb5f882 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 40V, Negative-QTOF | splash10-001i-9380000000-3fbde585b6f6a4127019 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 10V, Negative-QTOF | splash10-03di-0009000000-cdbbbc2632caf39848ae | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 20V, Negative-QTOF | splash10-0229-1496000000-b3b70d71238b5aeff9fe | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 40V, Negative-QTOF | splash10-05mo-7790000000-35c064793ff9101f90ad | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 10V, Positive-QTOF | splash10-014i-0019000000-2507f9ae49ca44f31806 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 20V, Positive-QTOF | splash10-014i-0069000000-094d16baeb2bf9620f76 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid 40V, Positive-QTOF | splash10-03mi-0970000000-f8702b4c299c20340fb3 | 2021-09-24 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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