John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=7tLBYCxVRWa SpectraBase Spectrum ID=FlZVg6mzcFW

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[3,4-(13)C(2)]-CHOLIC-ACID
SpectraBase Compound ID 7tLBYCxVRWa
InChI InChI=1S/C23H38O5/c1-12(3-6-20(27)28)15-4-5-16-21(15)19(26)11-17-22(16)18(25)10-13-9-14(24)7-8-23(13,17)2/h12-19,21-22,24-26H,3-11H2,1-2H3,(H,27,28)/t12-,13-,14+,15+,16+,17-,18+,19-,21+,22-,23-/m0/s1/i9+1,14+1
InChIKey TZWPFVYIIXJLMW-UZHFYYMOSA-N
Mol Weight 396.5 g/mol
Molecular Formula C2113C2H38O5
Exact Mass 396.278634 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FlZVg6mzcFW
Name [3,4-(13)C(2)]-CHOLIC-ACID
Compound Number 22A
Copyright Copyright © 2016-2020 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C23H38O5
InChI InChI=1S/C23H38O5/c1-12(3-6-20(27)28)15-4-5-16-21(15)19(26)11-17-22(16)18(25)10-13-9-14(24)7-8-23(13,17)2/h12-19,21-22,24-26H,3-11H2,1-2H3,(H,27,28)/t12-,13-,14+,15+,16+,17-,18+,19-,21+,22-,23-/m0/s1/i9+1,14+1
InChIKey TZWPFVYIIXJLMW-UZHFYYMOSA-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 394.552 g/mol
Solvent CD3OD
Source File Reference UWSI22106
SpectraBase Batch ID 3tLdLWkgU7G