| SpectraBase Compound ID | EHcMjU2fx2N |
|---|---|
| InChI | InChI=1S/C36H54O9S2.2Na/c1-31(2)15-8-16-36(7)25(31)11-18-34(5)27-12-17-33(4)26(32(27,3)20-14-29(34)43-36)13-19-35(6)28(33)21-22-23(44-46(37,38)39)9-10-24(30(22)35)45-47(40,41)42;;/h9-10,25-29H,8,11-21H2,1-7H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/t25-,26+,27+,28-,29-,32+,33+,34-,35-,36-;;/m0../s1 |
| InChIKey | LLFWGACFIWPWDA-TZYHAVDYSA-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 | BExMNj9uBVs |
|---|---|
| Name | ADOCIASULFATE-2 |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C36H52Na2O9S2 |
| InChI | InChI=1S/C36H54O9S2.2Na/c1-31(2)15-8-16-36(7)25(31)11-18-34(5)27-12-17-33(4)26(32(27,3)20-14-29(34)43-36)13-19-35(6)28(33)21-22-23(44-46(37,38)39)9-10-24(30(22)35)45-47(40,41)42;;/h9-10,25-29H,8,11-21H2,1-7H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/t25-,26+,27+,28-,29-,32+,33+,34-,35-,36-;;/m0../s1 |
| InChIKey | LLFWGACFIWPWDA-TZYHAVDYSA-L |
| Literature Reference Author | C.L.BLACKBURN,C.HOPMANN,R.SAKOWICZ,M.S.BERDELIS,L.S.B.GOLDST EIN,D.J.FAULKNER |
| Literature Reference Citation | J.ORG.CHEM.,64,5565(1999) |
| Literature Reference DOI | 10.1021/jo9824448 |
| Molecular Weight | 738.903 g/mol |
| Sample ID | 41321 |
| Solvent | CD3OD |