| SpectraBase Compound ID | 9OXt0RbG1HI |
|---|---|
| InChI | InChI=1S/C21H33NO3/c1-12(23)24-14-9-17-15-5-4-13-8-19-22-11-18(25-19)21(13,3)16(15)6-7-20(17,2)10-14/h13-19,22H,4-11H2,1-3H3/t13-,14+,15-,16+,17+,18+,19+,20-,21+/m1/s1 |
| InChIKey | LCDBBFJXTGHUHX-WBRHAJCQSA-N |
| Mol Weight | 347.5 g/mol |
| Molecular Formula | C21H33NO3 |
| Exact Mass | 347.246044 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 78Z6bF8eI3w |
|---|---|
| Name | O-acetylsamandarine |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C21H33NO3 |
| InChI | InChI=1S/C21H33NO3/c1-12(23)24-14-9-17-15-5-4-13-8-19-22-11-18(25-19)21(13,3)16(15)6-7-20(17,2)10-14/h13-19,22H,4-11H2,1-3H3/t13-,14+,15-,16+,17+,18+,19+,20-,21+/m1/s1 |
| InChIKey | LCDBBFJXTGHUHX-WBRHAJCQSA-N |
| Instrument Name | Agilent 7890A-5975 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/acs.jnatprod.9b00065 |
| Molecular Weight | 347.499 g/mol |
| Optical Rotation | [a]D20 =+42 (c = 0.2, MeOH) |
| Reported Formula | C21H33NO3 |
| SMILES | N1[C@@]2(C[C@@]3([C@]([C@](C1)(O2)[H])([C@@]1([C@@](CC3)([C@]2([C@](CC1)(C[C@](C2)(OC(=O)C)[H])C)[H])[H])[H])C)[H])[H] |
| SPLASH | splash10-052u-9511000000-4523af4cc1210041e55d |
| Source of Spectrum | G4-82-SM6-3 |
| Wiley ID | 1867684 |