| SpectraBase Compound ID | 2YApRY0NWox |
|---|---|
| InChI | InChI=1S/C36H54O6S.Na/c1-24(2)10-8-20-35(6)29(25(3)12-17-33(35)38)18-21-34(5)19-9-11-31-30(34)15-13-26(4)36(31,7)23-27-22-28(14-16-32(27)37)42-43(39,40)41;/h10,14,16,22,26,29,33,37-38H,3,8-9,11-13,15,17-21,23H2,1-2,4-7H3,(H,39,40,41);/q;+1/p-1/t26-,29-,33+,34?,35+,36+;/m0./s1 |
| InChIKey | RFBYGIDYSRFEGJ-TVFIIIFJSA-M |
| Mol Weight | 636.86376928 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 | Jlp2SmBrdbO |
|---|---|
| Name | ADOCIASULFATE-4 |
| Compound Number | 4 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C36H53NaO6S |
| InChI | InChI=1S/C36H54O6S.Na/c1-24(2)10-8-20-35(6)29(25(3)12-17-33(35)38)18-21-34(5)19-9-11-31-30(34)15-13-26(4)36(31,7)23-27-22-28(14-16-32(27)37)42-43(39,40)41;/h10,14,16,22,26,29,33,37-38H,3,8-9,11-13,15,17-21,23H2,1-2,4-7H3,(H,39,40,41);/q;+1/p-1/t26-,29-,33+,34?,35+,36+;/m0./s1 |
| InChIKey | RFBYGIDYSRFEGJ-TVFIIIFJSA-M |
| 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 | 636.863 g/mol |
| Sample ID | 41323 |
| Solvent | CD3OD |