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ADOCIASULFATE-5
SpectraBase Compound ID GBW1nrH4e8c
InChI InChI=1S/C36H54O6S.Na/c1-22-9-8-16-32(2,3)24(22)12-17-35(6)28-13-18-34(5)27(33(28,4)20-15-30(35)38)14-19-36(7)29(34)21-23-25(37)10-11-26(31(23)36)42-43(39,40)41;/h9-11,24,27-30,37-38H,8,12-21H2,1-7H3,(H,39,40,41);/q;+1/p-1/t24?,27-,28-,29+,30+,33-,34-,35+,36+;/m1./s1
InChIKey TZVUWWOTALFDIG-HAUWTHKQSA-M
Mol Weight 636.9 g/mol
Molecular Formula C36H53NaO6S
Exact Mass 636.346055 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4IYC7RSt2iJ
Name ADOCIASULFATE-5
Compound Number 2
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C36H53NaO6S
InChI InChI=1S/C36H54O6S.Na/c1-22-9-8-16-32(2,3)24(22)12-17-35(6)28-13-18-34(5)27(33(28,4)20-15-30(35)38)14-19-36(7)29(34)21-23-25(37)10-11-26(31(23)36)42-43(39,40)41;/h9-11,24,27-30,37-38H,8,12-21H2,1-7H3,(H,39,40,41);/q;+1/p-1/t24?,27-,28-,29+,30+,33-,34-,35+,36+;/m1./s1
InChIKey TZVUWWOTALFDIG-HAUWTHKQSA-M
Literature Reference Author J.A.KALAITZIS,R.J.QUINN
Literature Reference Citation J.NAT.PROD.,62,1682(1999)
Literature Reference DOI 10.1021/np9902035
Molecular Weight 636.863 g/mol
Solvent DMSO-D6
Source File Reference UWRU453