| SpectraBase Compound ID | AoF2DJnq1gs |
|---|---|
| InChI | InChI=1S/C40H56O7/c1-25(6-17-37(42)43)32-15-16-33-38-34(22-36(40(32,33)3)47-24-27-9-13-31(45-5)14-10-27)39(2)19-18-29(41)20-28(39)21-35(38)46-23-26-7-11-30(44-4)12-8-26/h7-14,25,28-29,32-36,38,41H,6,15-24H2,1-5H3,(H,42,43)/t25?,28-,29-,32+,33+,34+,35-,36+,38+,39+,40-/m1/s1 |
| InChIKey | VROOLYPROMYPQO-GYXJLVPLSA-N |
| Mol Weight | 648.9 g/mol |
| Molecular Formula | C40H56O7 |
| Exact Mass | 648.402604 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ElTT4GQLx7L |
|---|---|
| Name | 3-HYDROXY-7,12-BIS-(4-METHOXYBENZYLOXY)-CHOLANOIC-ACID |
| Compound Number | 20 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C40H56O7 |
| InChI | InChI=1S/C40H56O7/c1-25(6-17-37(42)43)32-15-16-33-38-34(22-36(40(32,33)3)47-24-27-9-13-31(45-5)14-10-27)39(2)19-18-29(41)20-28(39)21-35(38)46-23-26-7-11-30(44-4)12-8-26/h7-14,25,28-29,32-36,38,41H,6,15-24H2,1-5H3,(H,42,43)/t25?,28-,29-,32+,33+,34+,35-,36+,38+,39+,40-/m1/s1 |
| InChIKey | VROOLYPROMYPQO-GYXJLVPLSA-N |
| Literature Reference Author | P.A.BRADY,J.K.M.SANDERS |
| Literature Reference Citation | J.CHEM.SOC.PERKIN-1,3237(1997) |
| Literature Reference DOI | 10.1039/a703390g |
| Molecular Weight | 648.880 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWCP12130 |