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

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AJUGACILIATIN_A;(12-S,2'-S,2'''-S)-6-ALPHA,19-DIACETOXY-18-CHLORO-4-ALPHA-HYDROXY-1-BETA,12-(DI-2-METHYLBUTANOYLOXY)-NEO-CLEROD-13-EN-15,16-OLIDE
SpectraBase Compound ID 4N0GH3qVAXU
InChI InChI=1S/C34H51ClO11/c1-9-19(3)30(39)45-25-11-12-33(41,17-35)34(18-43-22(6)36)27(44-23(7)37)13-21(5)32(8,29(25)34)15-26(24-14-28(38)42-16-24)46-31(40)20(4)10-2/h14,19-21,25-27,29,41H,9-13,15-18H2,1-8H3/t19-,20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1
InChIKey OJICUDLHEUVKBY-NVVYUONASA-N
Mol Weight 671.2 g/mol
Molecular Formula C34H51ClO11
Exact Mass 670.31199 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BX66xMw2KOt
Name AJUGACILIATIN_A;(12-S,2'-S,2'''-S)-6-ALPHA,19-DIACETOXY-18-CHLORO-4-ALPHA-HYDROXY-1-BETA,12-(DI-2-METHYLBUTANOYLOXY)-NEO-CLEROD-13-EN-15,16-OLIDE
Compound Number 1
Copyright Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C34H51ClO11
InChI InChI=1S/C34H51ClO11/c1-9-19(3)30(39)45-25-11-12-33(41,17-35)34(18-43-22(6)36)27(44-23(7)37)13-21(5)32(8,29(25)34)15-26(24-14-28(38)42-16-24)46-31(40)20(4)10-2/h14,19-21,25-27,29,41H,9-13,15-18H2,1-8H3/t19-,20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1
InChIKey OJICUDLHEUVKBY-NVVYUONASA-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 671.225 g/mol
Sample ID 39013
Solvent CDCl3