| SpectraBase Compound ID | IaFUvgGt9tH |
|---|---|
| InChI | InChI=1S/C38H50N7O18P3S/c1-22(24-10-7-11-25(16-24)30(48)23-8-5-4-6-9-23)26(46)18-67-15-14-40-28(47)12-13-41-36(51)33(50)38(2,3)19-60-66(57,58)63-65(55,56)59-17-27-32(62-64(52,53)54)31(49)37(61-27)45-21-44-29-34(39)42-20-43-35(29)45/h4-11,16,20-22,27,31-33,37,49-50H,12-15,17-19H2,1-3H3,(H,40,47)(H,41,51)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t22?,27-,31-,32-,33?,37-/m0/s1 |
| InChIKey | XQOAHWGDWSQNKS-SYJLRHTQSA-N |
| Mol Weight | 1017.8 g/mol |
| Molecular Formula | C38H50N7O18P3S |
| Exact Mass | 1017.21459 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HJ91IEAWd24 |
|---|---|
| Name | 3-(3-BENZOYLPHENYL)-2-OXO-BUTANOYL-COA |
| Compound Number | 7 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C38H46N7O18P3S |
| InChI | InChI=1S/C38H50N7O18P3S/c1-22(24-10-7-11-25(16-24)30(48)23-8-5-4-6-9-23)26(46)18-67-15-14-40-28(47)12-13-41-36(51)33(50)38(2,3)19-60-66(57,58)63-65(55,56)59-17-27-32(62-64(52,53)54)31(49)37(61-27)45-21-44-29-34(39)42-20-43-35(29)45/h4-11,16,20-22,27,31-33,37,49-50H,12-15,17-19H2,1-3H3,(H,40,47)(H,41,51)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/t22?,27-,31-,32-,33?,37-/m0/s1 |
| InChIKey | XQOAHWGDWSQNKS-SYJLRHTQSA-N |
| Literature Reference Author | N.LEVOIN,F.CHRETIEN,F.LAPICQUE,Y.CHAPLEUR |
| Literature Reference Citation | BIOORG.MED.CHEM.,10,753(2002) |
| Literature Reference DOI | 10.1016/S0968-0896(01)00330-3 |
| Molecular Weight | 1013.801 g/mol |
| Solvent | D2O |
| Source File Reference | UWLU30944 |