| SpectraBase Compound ID | JXsKhNH5c3H |
|---|---|
| InChI | InChI=1S/C36H54O7S.Na/c1-22(2)9-8-16-36(7)29(38)14-19-34(5)27-12-17-33(4)26(32(27,3)20-15-30(34)42-36)13-18-35(6)28(33)21-23-24(37)10-11-25(31(23)35)43-44(39,40)41;/h9-11,26-30,37-38H,8,12-21H2,1-7H3,(H,39,40,41);/q;+1/p-1/t26-,27-,28+,29-,30+,32-,33-,34+,35+,36-;/m1./s1 |
| InChIKey | YLRASLJLPKKKAR-LYQRHMCXSA-M |
| Mol Weight | 652.9 g/mol |
| Molecular Formula | C36H53NaO7S |
| Exact Mass | 652.340969 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Eb7vAE5HHxS |
|---|---|
| Name | ADOCIASULFATE-9 |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C36H53NaO7S |
| InChI | InChI=1S/C36H54O7S.Na/c1-22(2)9-8-16-36(7)29(38)14-19-34(5)27-12-17-33(4)26(32(27,3)20-15-30(34)42-36)13-18-35(6)28(33)21-23-24(37)10-11-25(31(23)35)43-44(39,40)41;/h9-11,26-30,37-38H,8,12-21H2,1-7H3,(H,39,40,41);/q;+1/p-1/t26-,27-,28+,29-,30+,32-,33-,34+,35+,36-;/m1./s1 |
| InChIKey | YLRASLJLPKKKAR-LYQRHMCXSA-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 | 652.862 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWRU452 |