| SpectraBase Compound ID | Hy3hHWPYdZ4 |
|---|---|
| InChI | InChI=1S/C25H37NO3S/c1-16-8-6-9-21-24(16,3)11-10-17(2)25(21,4)15-18-22(28)19(14-20(27)23(18)29)26-12-7-13-30-5/h8,14,17,21,26,29H,6-7,9-13,15H2,1-5H3/t17-,21+,24-,25+/m0/s1 |
| InChIKey | IOUQUFVYKJOHBO-SYUMXFIHSA-N |
| Mol Weight | 431.6 g/mol |
| Molecular Formula | C25H37NO3S |
| Exact Mass | 431.249415 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | HmJYmENnt8a |
|---|---|
| Name | 5-epi-Nakijiquinone U |
| Appearance | Red, amorphous solid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C25H37NO3S |
| InChI | InChI=1S/C25H37NO3S/c1-16-8-6-9-21-24(16,3)11-10-17(2)25(21,4)15-18-22(28)19(14-20(27)23(18)29)26-12-7-13-30-5/h8,14,17,21,26,29H,6-7,9-13,15H2,1-5H3/t17-,21+,24-,25+/m0/s1 |
| InChIKey | IOUQUFVYKJOHBO-SYUMXFIHSA-N |
| Instrument Name | Thermo Finnigan TCQ 7000 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np400633m |
| Molecular Weight | 431.635 g/mol |
| Optical Rotation | [a]D23 = -54 (c = 0.1, MeOH) |
| Reported Formula | C25H37NO3S |
| SMILES | N(C1=CC(C(=C(C1=O)C[C@]1([C@@]2(CCC=C([C@@]2(CC[C@@]1(C)[H])C)C)[H])C)O)=O)CCCSC |
| SPLASH | splash10-0006-2490000000-4a72ff72ec3ef7392318 |
| Source of Spectrum | G4-77-225-4 |
| Wiley ID | 1865777 |