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P_SIMPLEX_SUBTOXIN_B;6-ALPHA,7-ALPHA-EPOXY-4-BETA,5-BETA,9-ALPHA,20-TETRAHYDROXY-13-ALPHA-(2-E,4-E)-TETRADECA-2,4-DIENOYL-1-TIGLIEN-3-ONE

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P_SIMPLEX_SUBTOXIN_B;6-ALPHA,7-ALPHA-EPOXY-4-BETA,5-BETA,9-ALPHA,20-TETRAHYDROXY-13-ALPHA-(2-E,4-E)-TETRADECA-2,4-DIENOYL-1-TIGLIEN-3-ONE
SpectraBase Compound ID DNKbj20MFPp
InChI InChI=1S/C34H50O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(36)41-32-19-22(3)33(39)23-18-21(2)27(37)34(23,40)29(38)31(20-35)28(42-31)25(33)26(32)30(32,4)5/h14-18,22-23,25-26,28-29,35,38-40H,6-13,19-20H2,1-5H3/b15-14+,17-16+/t22-,23+,25-,26-,28+,29-,31+,32+,33+,34-/m1/s1
InChIKey BRIOQTDLFXBKFB-UKGZJNQESA-N
Mol Weight 586.8 g/mol
Molecular Formula C34H50O8
Exact Mass 586.350569 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 82uo6FnEunj
Name P_SIMPLEX_SUBTOXIN_B;6-ALPHA,7-ALPHA-EPOXY-4-BETA,5-BETA,9-ALPHA,20-TETRAHYDROXY-13-ALPHA-(2-E,4-E)-TETRADECA-2,4-DIENOYL-1-TIGLIEN-3-ONE
Compound Number 6
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C34H50O8
InChI InChI=1S/C34H50O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(36)41-32-19-22(3)33(39)23-18-21(2)27(37)34(23,40)29(38)31(20-35)28(42-31)25(33)26(32)30(32,4)5/h14-18,22-23,25-26,28-29,35,38-40H,6-13,19-20H2,1-5H3/b15-14+,17-16+/t22-,23+,25-,26-,28+,29-,31+,32+,33+,34-/m1/s1
InChIKey BRIOQTDLFXBKFB-UKGZJNQESA-N
Literature Reference Author P.Y.HAYES,S.CHOW,M.J.SOMERVILLE,M.T.FLETCHER,J.J.DEVOSS
Literature Reference Citation J.NAT.PROD.,73,1907(2010)
Literature Reference DOI 10.1021/np1005746
Molecular Weight 586.766 g/mol
Sample ID 37086
Solvent CDCl3