John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=11Y2kEkFBFM SpectraBase Spectrum ID=BXjC555ckbJ

(accessed ).
[3,4-(13)C(2)]-(6-ALPHA,7-ALPHA,12-ALPHA)-12-(BENZOYLOXY)-6,7-EPOXY-3-OXO-CHOL-4-EN-24-OIC-ACID-METHYLESTER
SpectraBase Compound ID 11Y2kEkFBFM
InChI InChI=1S/C32H40O6/c1-18(10-13-26(34)36-4)21-11-12-22-27-23(31(2)15-14-20(33)16-24(31)28-29(27)38-28)17-25(32(21,22)3)37-30(35)19-8-6-5-7-9-19/h5-9,16,18,21-23,25,27-29H,10-15,17H2,1-4H3/t18-,21+,22-,23-,25-,27-,28+,29-,31+,32+/m0/s1/i16+1,20+1
InChIKey CFVOZGCZQHOFMZ-HNWTZFIISA-N
Mol Weight 522.7 g/mol
Molecular Formula C3013C2H40O6
Exact Mass 522.289199 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BXjC555ckbJ
Name [3,4-(13)C(2)]-(6-ALPHA,7-ALPHA,12-ALPHA)-12-(BENZOYLOXY)-6,7-EPOXY-3-OXO-CHOL-4-EN-24-OIC-ACID-METHYLESTER
Compound Number 19A
Copyright Copyright © 2016-2020 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C3013C2H40O6
InChI InChI=1S/C32H40O6/c1-18(10-13-26(34)36-4)21-11-12-22-27-23(31(2)15-14-20(33)16-24(31)28-29(27)38-28)17-25(32(21,22)3)37-30(35)19-8-6-5-7-9-19/h5-9,16,18,21-23,25,27-29H,10-15,17H2,1-4H3/t18-,21+,22-,23-,25-,27-,28+,29-,31+,32+/m0/s1/i16+1,20+1
InChIKey CFVOZGCZQHOFMZ-HNWTZFIISA-N
Literature Reference Author G.P.TOCHTROP,G.T.D.KOSTER,D.P.CISTOLA,D.F.COVEY
Literature Reference Citation J.ORG.CHEM.,67,6764(2002)
Literature Reference DOI 10.1021/jo0259109
Molecular Weight 522.651 g/mol
Solvent CDCl3
Source File Reference UWSI22104
SpectraBase Batch ID 43zgOEM1sTK