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[3,4-(13)C(2)]-24-(BENZOYLOXY)-CHOL-4-EN-3-ONE

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[3,4-(13)C(2)]-24-(BENZOYLOXY)-CHOL-4-EN-3-ONE
SpectraBase Compound ID Eo4rcVEZcSw
InChI InChI=1S/C31H42O3/c1-21(8-7-19-34-29(33)22-9-5-4-6-10-22)26-13-14-27-25-12-11-23-20-24(32)15-17-30(23,2)28(25)16-18-31(26,27)3/h4-6,9-10,20-21,25-28H,7-8,11-19H2,1-3H3/t21-,25+,26-,27+,28+,30+,31-/m1/s1/i20+1,24+1
InChIKey YRDXEHZMOGUFGB-JNMOKYISSA-N
Mol Weight 464.7 g/mol
Molecular Formula C2913C2H42O3
Exact Mass 464.320105 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2YBBJsFv5MH
Name [3,4-(13)C(2)]-24-(BENZOYLOXY)-CHOL-4-EN-3-ONE
Compound Number 12B
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C2913C2H42O3
InChI InChI=1S/C31H42O3/c1-21(8-7-19-34-29(33)22-9-5-4-6-10-22)26-13-14-27-25-12-11-23-20-24(32)15-17-30(23,2)28(25)16-18-31(26,27)3/h4-6,9-10,20-21,25-28H,7-8,11-19H2,1-3H3/t21-,25+,26-,27+,28+,30+,31-/m1/s1/i20+1,24+1
InChIKey YRDXEHZMOGUFGB-JNMOKYISSA-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 464.657 g/mol
Solvent CDCl3
Source File Reference UWSI22097