| 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
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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 |