| SpectraBase Compound ID | JtMOoOyCqxK |
|---|---|
| InChI | InChI=1S/C21H34O11S2.2Na/c1-19-7-5-13(32-34(28,29)30)9-12(19)3-4-14-15-6-8-21(24,17(23)11-31-33(25,26)27)20(15,2)10-16(22)18(14)19;;/h12-16,18,22,24H,3-11H2,1-2H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2/t12-,13-,14+,15+,16+,18-,19+,20+,21+;;/m1../s1 |
| InChIKey | NEQABOXQMSPTPU-KLYUSNDQSA-L |
| Mol Weight | 570.57553856 g/mol |
| Molecular Formula | C21H32Na2O11S2 |
| Exact Mass | 570.118143 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KLOmxiIsBJB |
|---|---|
| Name | TETRAHYDROCORTISOL-3,21-DISULFATE;11-BETA,17-ALPHA-DIHYDROXY-3-ALPHA,21-DISULFOOXY-5-BETA-PREGNAN-20-ONE-DISODIUM-SALT |
| Compound Number | 6B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C21H32Na2O11S2 |
| InChI | InChI=1S/C21H34O11S2.2Na/c1-19-7-5-13(32-34(28,29)30)9-12(19)3-4-14-15-6-8-21(24,17(23)11-31-33(25,26)27)20(15,2)10-16(22)18(14)19;;/h12-16,18,22,24H,3-11H2,1-2H3,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2/t12-,13-,14+,15+,16+,18-,19+,20+,21+;;/m1../s1 |
| InChIKey | NEQABOXQMSPTPU-KLYUSNDQSA-L |
| Literature Reference Author | R.OKIHARA,K.MITAMURA,M.HASEGAWA,M.MORI,A.MUTO,G.KAKIYAMA,S.O GAWA,T.IIDA,M.SHIMAD |
| Literature Reference Citation | CHEM.PHARM.BULL.,58,344(2010) |
| Literature Reference DOI | 10.1248/cpb.58.344 |
| Molecular Weight | 570.578 g/mol |
| Sample ID | 3402 |
| Solvent | Unknown |