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AJUGACILIATIN_B;(12-S,2'''-S)-1-BETA,6-ALPHA,19-TRIACETOXY-18-CHLORO-4-ALPHA-HYDROXY-12-(2-METHYLBUTANOYLOXY)-NEO-CLEROD-13-EN-15,16-OLIDE

View entire compound with spectra: 1 NMR

AJUGACILIATIN_B;(12-S,2'''-S)-1-BETA,6-ALPHA,19-TRIACETOXY-18-CHLORO-4-ALPHA-HYDROXY-12-(2-METHYLBUTANOYLOXY)-NEO-CLEROD-13-EN-15,16-OLIDE
SpectraBase Compound ID 54WxPIuhlmw
InChI InChI=1S/C31H45ClO11/c1-8-17(2)28(37)43-24(22-12-26(36)39-14-22)13-29(7)18(3)11-25(42-21(6)35)31(16-40-19(4)33)27(29)23(41-20(5)34)9-10-30(31,38)15-32/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 LMCZPZLFURXAIA-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 31uiuW90R9Z
Name AJUGACILIATIN_B;(12-S,2'''-S)-1-BETA,6-ALPHA,19-TRIACETOXY-18-CHLORO-4-ALPHA-HYDROXY-12-(2-METHYLBUTANOYLOXY)-NEO-CLEROD-13-EN-15,16-OLIDE
Compound Number 2
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C31H45ClO11
InChI InChI=1S/C31H45ClO11/c1-8-17(2)28(37)43-24(22-12-26(36)39-14-22)13-29(7)18(3)11-25(42-21(6)35)31(16-40-19(4)33)27(29)23(41-20(5)34)9-10-30(31,38)15-32/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 LMCZPZLFURXAIA-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 39014
Solvent CDCl3