John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=8p32OnO8I9N SpectraBase Spectrum ID=FTHDV4Xp0IU

(accessed ).
[3,4-(13)C(2)]-3-OXO-CHOLA-4,6-DIEN-24-OIC-ACID-METHYLESTER
SpectraBase Compound ID 8p32OnO8I9N
InChI InChI=1S/C25H36O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h6-7,15-16,19-22H,5,8-14H2,1-4H3/t16-,19-,20+,21-,22-,24-,25+/m0/s1/i15+1,18+1
InChIKey OSRBYFQAFFCYCV-CDWHCZGHSA-N
Mol Weight 386.5 g/mol
Molecular Formula C2313C2H36O3
Exact Mass 386.273155 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FTHDV4Xp0IU
Name [3,4-(13)C(2)]-3-OXO-CHOLA-4,6-DIEN-24-OIC-ACID-METHYLESTER
Compound Number 18B
Copyright Copyright © 2016-2020 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C2313C2H36O3
InChI InChI=1S/C25H36O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h6-7,15-16,19-22H,5,8-14H2,1-4H3/t16-,19-,20+,21-,22-,24-,25+/m0/s1/i15+1,18+1
InChIKey OSRBYFQAFFCYCV-CDWHCZGHSA-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 386.544 g/mol
Solvent CDCl3
Source File Reference UWSI22103
SpectraBase Batch ID 3yfersYMBII