| SpectraBase Compound ID | 3MAIqpPDZZz |
|---|---|
| InChI | InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/b16-11+/t9-,10-,12-,13+,14-,15+/m0/s1 |
| InChIKey | GAPDDBFHNYHZIS-SPWHPWPHSA-N |
| Mol Weight | 439.45 g/mol |
| Molecular Formula | C15H21NO10S2 |
| Exact Mass | 439.060688 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EX9SqnXkayQ |
|---|---|
| Name | (S)-2-HYDROXY-2-PHENYLETHYLGLUCOSINOLATE;GLUCOBARBARIN |
| Compound Number | 2S |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C15H21NO10S2 |
| InChI | InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/b16-11+/t9-,10-,12-,13+,14-,15+/m0/s1 |
| InChIKey | GAPDDBFHNYHZIS-SPWHPWPHSA-N |
| Literature Reference Author | N.AGERBIRK,C.E.OLSEN,J.K.NIELSEN |
| Literature Reference Citation | PHYTOCHEM.,58,91(2001) |
| Literature Reference DOI | 10.1016/S0031-9422(01)00151-0 |
| Molecular Weight | 439.452 g/mol |
| Solvent | D2O |