| SpectraBase Compound ID | LMRgbRvG6v4 |
|---|---|
| InChI | InChI=1S/C16H23NO5.C11H19NO9S2/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6-7,10-11H,8-9H2,1-5H3;2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b;12-7+/t;6-,8-,9+,10-,11+/m.0/s1 |
| InChIKey | HZGGHFWXXHODQW-RWUSCQIBSA-N |
| Mol Weight | 682.75 g/mol |
| Molecular Formula | C27H42N2O14S2 |
| Exact Mass | 682.207746 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8zFGQScN70G |
|---|---|
| Name | BOREAVAN-A;SINAPINYL-BUT-3-ENYLGLUCOSINOLATE |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C27H42N2O14S2 |
| InChI | InChI=1S/C16H23NO5.C11H19NO9S2/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6-7,10-11H,8-9H2,1-5H3;2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b;12-7+/t;6-,8-,9+,10-,11+/m.0/s1 |
| InChIKey | HZGGHFWXXHODQW-RWUSCQIBSA-N |
| Literature Reference Author | A.SAKUSHIMA,M.COSKUN,T.MAOKA |
| Literature Reference Citation | PHYTOCHEM.,40,483(1995) |
| Literature Reference DOI | 10.1016/0031-9422(95)00276-D |
| Molecular Weight | 682.755 g/mol |
| Solvent | CD3OD |
| Source File Reference | UWVN3558 |