John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=2NKHcT0c2HB SpectraBase Spectrum ID=8sozPdC2xGY

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[3,4-(13)C(2)]-(12-ALPHA)-12-(BENZOYLOXY)-3-OXO-CHOLA-4,6-DIEN-24-OIC-ACID-METHYLESTER
SpectraBase Compound ID 2NKHcT0c2HB
InChI InChI=1S/C32H40O5/c1-20(10-15-29(34)36-4)25-13-14-26-24-12-11-22-18-23(33)16-17-31(22,2)27(24)19-28(32(25,26)3)37-30(35)21-8-6-5-7-9-21/h5-9,11-12,18,20,24-28H,10,13-17,19H2,1-4H3/t20-,24-,25+,26-,27-,28-,31-,32+/m0/s1/i18+1,23+1
InChIKey HQGJQLNWTUHYNO-KEFSSFFUSA-N
Mol Weight 506.7 g/mol
Molecular Formula C3013C2H40O5
Exact Mass 506.294284 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8sozPdC2xGY
Name [3,4-(13)C(2)]-(12-ALPHA)-12-(BENZOYLOXY)-3-OXO-CHOLA-4,6-DIEN-24-OIC-ACID-METHYLESTER
Compound Number 18A
Copyright Copyright © 2016-2020 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C3013C2H40O5
InChI InChI=1S/C32H40O5/c1-20(10-15-29(34)36-4)25-13-14-26-24-12-11-22-18-23(33)16-17-31(22,2)27(24)19-28(32(25,26)3)37-30(35)21-8-6-5-7-9-21/h5-9,11-12,18,20,24-28H,10,13-17,19H2,1-4H3/t20-,24-,25+,26-,27-,28-,31-,32+/m0/s1/i18+1,23+1
InChIKey HQGJQLNWTUHYNO-KEFSSFFUSA-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 506.651 g/mol
Solvent CDCl3
Source File Reference UWSI22102
SpectraBase Batch ID 4EdjQvxNGpO