| SpectraBase Compound ID | 3jtrjWxhtbE |
|---|---|
| InChI | InChI=1S/C27H36O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,16,22-24,29H,2,8,11-12,14-15,17-18H2,1,3-4H3/b19-13+/t22-,23-,24+,26+,27-/m1/s1 |
| InChIKey | IQFDAOLIRBRVJU-BRNZMSAPSA-N |
| Mol Weight | 424.6 g/mol |
| Molecular Formula | C27H36O4 |
| Exact Mass | 424.26136 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 9PhhQTQ2L0J |
|---|---|
| Name | 6.beta.-benzoyl-9.beta.H-15-al-labda-8(17),13-dien-18-ol |
| Appearance | gum |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H36O4 |
| InChI | InChI=1S/C27H36O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,16,22-24,29H,2,8,11-12,14-15,17-18H2,1,3-4H3/b19-13+/t22-,23-,24+,26+,27-/m1/s1 |
| InChIKey | IQFDAOLIRBRVJU-BRNZMSAPSA-N |
| Instrument Name | JEOL JMS-AX505HA |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np020356j |
| Molecular Weight | 424.581 g/mol |
| Optical Rotation | [a]D25 = -7.1 (c = 0.48, CHCl3) |
| Reported Formula | C26H35O3 |
| SMILES | OC[C@]1([C@]2([C@](CCC1)([C@@](C(C[C@]2(OC(c1ccccc1)=O)[H])=C)(CC\C(=C\C=O)C)[H])C)[H])C |
| SPLASH | splash10-0l0i-0961000000-f9dec846d4502f201b40 |
| Source of Spectrum | G4-66-960-5 |
| Synonyms | Scopanolal |
| Wiley ID | 1881427 |