| SpectraBase Compound ID | 1smhgAEjwKR |
|---|---|
| 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)21-23-26(42-43(39,40)41)11-10-25(37)31(23)36;/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 | SMSRBRQQZGDVAB-HAUWTHKQSA-M |
| Mol Weight | 636.9 g/mol |
| Molecular Formula | C36H53NaO6S |
| Exact Mass | 636.346055 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | I4kftMPcP6S |
|---|---|
| Name | ADOCIASULFATE-7 |
| Compound Number | 3 |
| 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)21-23-26(42-43(39,40)41)11-10-25(37)31(23)36;/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 | SMSRBRQQZGDVAB-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 | UWRU454 |