John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=1itpVREWgt6 SpectraBase Spectrum ID=FsWLBFCu2Ym

(accessed ).
AJUGACILIATIN_D;(12-S,2'-S)-6-ALPHA,12,19-TRIACETOXY-18-CHLORO-4-ALPHA-HYDROXY-1-BETA-(2-METHYLBUTANOYLOXY)-NEO-CLEROD-13-EN-15,16-OLIDE
SpectraBase Compound ID 1itpVREWgt6
InChI InChI=1S/C31H45ClO11/c1-8-17(2)28(37)43-23-9-10-30(38,15-32)31(16-40-19(4)33)25(42-21(6)35)11-18(3)29(7,27(23)31)13-24(41-20(5)34)22-12-26(36)39-14-22/h12,17-18,23-25,27,38H,8-11,13-16H2,1-7H3/t17-,18+,23+,24-,25-,27+,29-,30-,31+/m0/s1
InChIKey FZKHKRKSDNPHDK-JKZOSZDYSA-N
Mol Weight 629.1 g/mol
Molecular Formula C31H45ClO11
Exact Mass 628.26504 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FsWLBFCu2Ym
Name AJUGACILIATIN_D;(12-S,2'-S)-6-ALPHA,12,19-TRIACETOXY-18-CHLORO-4-ALPHA-HYDROXY-1-BETA-(2-METHYLBUTANOYLOXY)-NEO-CLEROD-13-EN-15,16-OLIDE
Compound Number 4
Copyright Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C31H45ClO11
InChI InChI=1S/C31H45ClO11/c1-8-17(2)28(37)43-23-9-10-30(38,15-32)31(16-40-19(4)33)25(42-21(6)35)11-18(3)29(7,27(23)31)13-24(41-20(5)34)22-12-26(36)39-14-22/h12,17-18,23-25,27,38H,8-11,13-16H2,1-7H3/t17-,18+,23+,24-,25-,27+,29-,30-,31+/m0/s1
InChIKey FZKHKRKSDNPHDK-JKZOSZDYSA-N
Literature Reference Author P.GUO,Y.LI,J.XU,C.LIU,Y.MA,Y.GUO
Literature Reference Citation J.NAT.PROD.,74,1575(2011)
Literature Reference DOI 10.1021/np2001557
Molecular Weight 629.145 g/mol
Sample ID 39016
Solvent CDCl3
SpectraBase Batch ID 5rMQPpkHZBS