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SIMPLEXIN_F;13-O-DEBUTYRYL_SIMPLEXIN_C
SpectraBase Compound ID IlT5i0Z1LoI
InChI InChI=1S/C28H46O10/c1-9-10-19(31)38-27(7)12-11-18(35-15(4)29)26(6,33)13-17-22-21(24(27)37-17)20(14(2)3)23(32)25(28(22,8)34)36-16(5)30/h14,17-18,20-25,32-34H,9-13H2,1-8H3/t17-,18+,20-,21-,22-,23+,24-,25-,26+,27-,28+/m1/s1
InChIKey HGBCXVIKKZBSJK-UCZJHUNTSA-N
Mol Weight 542.7 g/mol
Molecular Formula C28H46O10
Exact Mass 542.309098 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KmNW7MiN931
Name SIMPLEXIN_F;13-O-DEBUTYRYL_SIMPLEXIN_C
Compound Number 6
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C28H46O10
InChI InChI=1S/C28H46O10/c1-9-10-19(31)38-27(7)12-11-18(35-15(4)29)26(6,33)13-17-22-21(24(27)37-17)20(14(2)3)23(32)25(28(22,8)34)36-16(5)30/h14,17-18,20-25,32-34H,9-13H2,1-8H3/t17-,18+,20-,21-,22-,23+,24-,25-,26+,27-,28+/m1/s1
InChIKey HGBCXVIKKZBSJK-UCZJHUNTSA-N
Literature Reference Author S.L.WU,J.H.SU,Z.H.WEN,C.H.HSU,B.W.CHEN,C.F.DAI,Y.H.KUO,J.H.S HEU
Literature Reference Citation J.NAT.PROD.,72,994(2009)
Literature Reference DOI 10.1021/np900064a
Molecular Weight 542.667 g/mol
Sample ID 32669
Solvent CDCl3