John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=InqPyKPakGJ SpectraBase Spectrum ID=13OqpdBAxTf

(accessed ).
[3,4-(13)C(2)]-(5-BETA,12-ALPHA)-12-(BENZOYLOXY)-3-OXO-CHOLAN-24-OIC-ACID-METHYLESTER
SpectraBase Compound ID InqPyKPakGJ
InChI InChI=1S/C32H44O5/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/h5-9,20,22,24-28H,10-19H2,1-4H3/t20-,22-,24+,25-,26+,27+,28+,31+,32-/m1/s1/i18+1,23+1
InChIKey XVZWWWVBBJHTJM-VUIMUGOLSA-N
Mol Weight 510.7 g/mol
Molecular Formula C3013C2H44O5
Exact Mass 510.325585 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 13OqpdBAxTf
Name [3,4-(13)C(2)]-(5-BETA,12-ALPHA)-12-(BENZOYLOXY)-3-OXO-CHOLAN-24-OIC-ACID-METHYLESTER
Compound Number 16
Copyright Copyright © 2016-2020 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C3013C2H44O5
InChI InChI=1S/C32H44O5/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/h5-9,20,22,24-28H,10-19H2,1-4H3/t20-,22-,24+,25-,26+,27+,28+,31+,32-/m1/s1/i18+1,23+1
InChIKey XVZWWWVBBJHTJM-VUIMUGOLSA-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 510.683 g/mol
Solvent CDCl3
Source File Reference UWSI22100
SpectraBase Batch ID 4PHmTdYifBS