| SpectraBase Compound ID | 7F7zfdkvMVC |
|---|---|
| InChI | InChI=1S/C31H42O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-27(4)30(32)25-29(26(2)3)31(28)33/h6-7,9-10,12-13,15-16,18-19,21-22,25-26H,5,8,11,14,17,20,23-24H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21- |
| InChIKey | GACBXBSUHGPZAV-WSDBEMKQSA-N |
| Mol Weight | 446.7 g/mol |
| Molecular Formula | C31H42O2 |
| Exact Mass | 446.318481 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JKSB2doQkEd |
|---|---|
| Name | (all-Z)-6-(Hencosa-3',6',9',12',15',18'-hexaenyl)thymoquinone |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 446.318480590 u |
| Formula | C31H42O2 |
| InChI | InChI=1S/C31H42O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-27(4)30(32)25-29(26(2)3)31(28)33/h6-7,9-10,12-13,15-16,18-19,21-22,25-26H,5,8,11,14,17,20,23-24H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21- |
| InChIKey | GACBXBSUHGPZAV-WSDBEMKQSA-N |
| Molecular Weight | 446.675 g/mol |
| SMILES | C1(=O)C(=C(C(=O)C(=C1)C(C)C)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C |