John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=JnWUYGmEC4A SpectraBase Spectrum ID=AD1aNRpiRQJ

(accessed ).
[3,4-(13)C(2)]-(12-ALPHA)-12,24-BIS-(BENZOYLOXY)-CHOL-4-EN-3-ONE
SpectraBase Compound ID JnWUYGmEC4A
InChI InChI=1S/C38H46O5/c1-25(11-10-22-42-35(40)26-12-6-4-7-13-26)31-18-19-32-30-17-16-28-23-29(39)20-21-37(28,2)33(30)24-34(38(31,32)3)43-36(41)27-14-8-5-9-15-27/h4-9,12-15,23,25,30-34H,10-11,16-22,24H2,1-3H3/t25-,30+,31-,32+,33+,34+,37+,38-/m1/s1/i23+1,29+1
InChIKey XZKCOIBBRWWGBV-KQBVQMOISA-N
Mol Weight 584.8 g/mol
Molecular Formula C3613C2H46O5
Exact Mass 584.341235 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AD1aNRpiRQJ
Name [3,4-(13)C(2)]-(12-ALPHA)-12,24-BIS-(BENZOYLOXY)-CHOL-4-EN-3-ONE
Compound Number 12A
Copyright Copyright © 2016-2020 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C3613C2H46O5
InChI InChI=1S/C38H46O5/c1-25(11-10-22-42-35(40)26-12-6-4-7-13-26)31-18-19-32-30-17-16-28-23-29(39)20-21-37(28,2)33(30)24-34(38(31,32)3)43-36(41)27-14-8-5-9-15-27/h4-9,12-15,23,25,30-34H,10-11,16-22,24H2,1-3H3/t25-,30+,31-,32+,33+,34+,37+,38-/m1/s1/i23+1,29+1
InChIKey XZKCOIBBRWWGBV-KQBVQMOISA-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 584.765 g/mol
Solvent CDCl3
Source File Reference UWSI22096
SpectraBase Batch ID 4kZsZ2lPRta