| SpectraBase Compound ID | IyGVMfODOwI |
|---|---|
| InChI | InChI=1S/C36H54O9S2.2Na/c1-31(2)15-8-16-36(7)27(31)13-19-35(6)29(43-36)14-20-34(35,5)24-12-17-32(3)23(24)11-18-33(4)28(32)21-22-25(44-46(37,38)39)9-10-26(30(22)33)45-47(40,41)42;;/h9-10,23-24,27-29H,8,11-21H2,1-7H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/t23?,24?,27?,28?,29?,32-,33+,34-,35?,36+;;/m1../s1 |
| InChIKey | RTIKRQLOSCQFCH-WODMJYFCSA-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 | 3yxwXi48O1W |
|---|---|
| Name | TOXICOL-A |
| Compound Number | 4 |
| 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)27(31)13-19-35(6)29(43-36)14-20-34(35,5)24-12-17-32(3)23(24)11-18-33(4)28(32)21-22-25(44-46(37,38)39)9-10-26(30(22)33)45-47(40,41)42;;/h9-10,23-24,27-29H,8,11-21H2,1-7H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/t23?,24?,27?,28?,29?,32-,33+,34-,35?,36+;;/m1../s1 |
| InChIKey | RTIKRQLOSCQFCH-WODMJYFCSA-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 | 41330 |
| Solvent | CDCl3:CD3OD=1:1 |