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ADOCIASULFATE-1
SpectraBase Compound ID KJm8kHFktW0
InChI InChI=1S/C36H54O9S2.2Na/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)37)14-19-36(7)29(34)21-23-25(44-46(38,39)40)10-11-26(31(23)36)45-47(41,42)43;;/h9-11,24,27-30,37H,8,12-21H2,1-7H3,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/t24-,27-,28-,29+,30+,33-,34-,35+,36+;;/m1../s1
InChIKey UAOVOUOOBRYZNV-YBCHXINCSA-L
Mol Weight 738.90253856 g/mol
Molecular Formula C36H52Na2O9S2
Exact Mass 738.284814 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9GTDhlH2Vh7
Name ADOCIASULFATE-1
Compound Number 1
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C36H52Na2O9S2
InChI InChI=1S/C36H54O9S2.2Na/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)37)14-19-36(7)29(34)21-23-25(44-46(38,39)40)10-11-26(31(23)36)45-47(41,42)43;;/h9-11,24,27-30,37H,8,12-21H2,1-7H3,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/t24-,27-,28-,29+,30+,33-,34-,35+,36+;;/m1../s1
InChIKey UAOVOUOOBRYZNV-YBCHXINCSA-L
Literature Reference Author J.A.KALAITZIS,P.D.A.LEONE,L.HARRIS,M.S.BUTLER,A.NGO,J.N.A.HO OPER,R.J.QUINN
Literature Reference Citation J.ORG.CHEM.,64,5571(1999)
Literature Reference DOI 10.1021/jo990404d
Molecular Weight 738.903 g/mol
Sample ID 41327
Solvent DMSO-D6