| SpectraBase Compound ID | vqmQJyocxd |
|---|---|
| InChI | InChI=1S/C22H24Br2N4O9S3.Na/c23-15-9-13(1-3-19(15)29)11-17(27-32)21(30)25-5-7-38-39-8-6-26-22(31)18(28-33)12-14-2-4-20(16(24)10-14)37-40(34,35)36;/h1-4,9-10,29,32-33H,5-8,11-12H2,(H,25,30)(H,26,31)(H,34,35,36);/q;+1/p-1/b27-17-,28-18-; |
| InChIKey | DLMGGBYPVUEYRS-MVRMJXHSSA-M |
| Mol Weight | 766.42 g/mol |
| Molecular Formula | C22H23Br2N4NaO9S3 |
| Exact Mass | 763.889162 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ksJ4pqF6n9 |
|---|---|
| Name | PSAMMAPLIN-A-11'-SULFATE |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C22H21Br2N4NaO9S3 |
| InChI | InChI=1S/C22H24Br2N4O9S3.Na/c23-15-9-13(1-3-19(15)29)11-17(27-32)21(30)25-5-7-38-39-8-6-26-22(31)18(28-33)12-14-2-4-20(16(24)10-14)37-40(34,35)36;/h1-4,9-10,29,32-33H,5-8,11-12H2,(H,25,30)(H,26,31)(H,34,35,36);/q;+1/p-1/b27-17-,28-18-; |
| InChIKey | DLMGGBYPVUEYRS-MVRMJXHSSA-M |
| Literature Reference Author | N.B.PHAM,M.S.BUTLER,R.J.QUINN |
| Literature Reference Citation | J.NAT.PROD.,63,393(2000) |
| Literature Reference DOI | 10.1021/np990335y |
| Molecular Weight | 764.408 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWRU1910 |