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E-DEHYDROAPRATOXIN-A;MAJOR-CONFORMER
SpectraBase Compound ID 4Pn4h7Lc40Z
InChI InChI=1S/C45H67N5O7S/c1-13-28(3)38-43(54)50-22-14-15-36(50)44(55)57-37(45(7,8)9)23-27(2)16-17-29(4)40-46-33(26-58-40)24-30(5)39(51)47-35(25-32-18-20-34(56-12)21-19-32)42(53)48(10)31(6)41(52)49(38)11/h17-21,24,27-28,31,33,35-38H,13-16,22-23,25-26H2,1-12H3,(H,47,51)/b29-17+,30-24+/t27-,28-,31-,33-,35-,36-,37-,38-/m0/s1
InChIKey RDTKVQUPKFRZEV-SNTCAYBKSA-N
Mol Weight 822.1 g/mol
Molecular Formula C45H67N5O7S
Exact Mass 821.476121 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4dkUtQbwdA6
Name E-DEHYDROAPRATOXIN-A;MINOR-CONFORMER
Compound Number 4
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C45H67N5O7S
InChI InChI=1S/C45H67N5O7S/c1-13-28(3)38-43(54)50-22-14-15-36(50)44(55)57-37(45(7,8)9)23-27(2)16-17-29(4)40-46-33(26-58-40)24-30(5)39(51)47-35(25-32-18-20-34(56-12)21-19-32)42(53)48(10)31(6)41(52)49(38)11/h17-21,24,27-28,31,33,35-38H,13-16,22-23,25-26H2,1-12H3,(H,47,51)/b29-17+,30-24+/t27-,28-,31-,33-,35-,36-,37-,38-/m0/s1
InChIKey RDTKVQUPKFRZEV-SNTCAYBKSA-N
Literature Reference Author H.LUESCH,W.Y.YOSHIDA,R.E.MOORE,V.J.PAUL
Literature Reference Citation BIOORG.MED.CHEM.,10,1973(2002)
Literature Reference DOI 10.1016/S0968-0896(02)00014-7
Molecular Weight 822.116 g/mol
Solvent CDCl3
Source File Reference UWLU31159