| SpectraBase Compound ID | KZHFfPanxni |
|---|---|
| InChI | InChI=1S/C12H23NO10S3.C5H9NO2/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12;7-5(8)4-2-1-3-6-4/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21);4,6H,1-3H2,(H,7,8)/b13-8+;/t7-,9-,10+,11-,12+,25?;4-/m01/s1 |
| InChIKey | LOYUNKDMLKXLSX-SMSXTPFHSA-N |
| Mol Weight | 552.63 g/mol |
| Molecular Formula | C17H32N2O12S3 |
| Exact Mass | 552.111738 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8s1QVqMiCyp |
|---|---|
| Name | L-PROLINIUM-4-(METHYLSULFINYL)-BUTYL-GLUCOSINOLATE |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C17H32N2O12S3 |
| InChI | InChI=1S/C12H23NO10S3.C5H9NO2/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12;7-5(8)4-2-1-3-6-4/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21);4,6H,1-3H2,(H,7,8)/b13-8+;/t7-,9-,10+,11-,12+,25?;4-/m01/s1 |
| InChIKey | LOYUNKDMLKXLSX-SMSXTPFHSA-N |
| Literature Reference Author | A.FRECHARD,N.FABRE,S.HANNEDOUCHE,I.FOURASTE |
| Literature Reference Citation | FITOTERAPIA,73,177(2002) |
| Literature Reference DOI | 10.1016/S0367-326X(02)00010-2 |
| Molecular Weight | 552.627 g/mol |
| Solvent | D2O |
| Source File Reference | UWVN4138 |