| SpectraBase Compound ID | C8iqcY6qRwV |
|---|---|
| InChI | InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/b6-4+/t19-,23-,24-,25+,29-/m0/s1 |
| InChIKey | QHRGJMIMHCLHRG-BDDLVACBSA-N |
| Mol Weight | 929.7 g/mol |
| Molecular Formula | C30H42N7O19P3S |
| Exact Mass | 929.146904 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 18922FgjCAA |
|---|---|
| Name | CAFFEIC-ACID-COENZYME-A-THIOLESTER |
| Compound Number | 12 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C30H38N7O19P3S |
| InChI | InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/b6-4+/t19-,23-,24-,25+,29-/m0/s1 |
| InChIKey | QHRGJMIMHCLHRG-BDDLVACBSA-N |
| Literature Reference Author | K.PABSCH,M.PETERSEN,N.N.RAO,A.W.ALFERMANN,C.WANDREY |
| Literature Reference Citation | REC.TR.CH.P.-B.,110,199(1991) |
| Literature Reference DOI | 10.1002/recl.19911100512 |
| Molecular Weight | 925.649 g/mol |
| Solvent | D2O |
| Source File Reference | UWTS2040 |