| SpectraBase Compound ID | DGVvS0xyxgA |
|---|---|
| InChI | InChI=1S/C21H28NO3.O/c1-10-5-19-8-21(25)17-18(2)6-11(23)7-20(17)13(19)4-12(10)15(24)14(19)16(20)22(21,3)9-18;/h11-14,16-17,23,25H,1,4-9H2,2-3H3;/q+1;-1/t11-,12-,13-,14-,16-,17-,18-,19+,20-,21-,22+;/m0./s1 |
| InChIKey | MNQHGVAHBNOLEX-JOWRTRMGSA-N |
| Mol Weight | 358.458 g/mol |
| Molecular Formula | C21H28NO4 |
| Exact Mass | 358.201833 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 769EfLZuc66 |
|---|---|
| Name | Orochrine |
| Appearance | Colorless needles |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C21H29NO4 |
| InChI | InChI=1S/C21H28NO3.O/c1-10-5-19-8-21(25)17-18(2)6-11(23)7-20(17)13(19)4-12(10)15(24)14(19)16(20)22(21,3)9-18;/h11-14,16-17,23,25H,1,4-9H2,2-3H3;/q+1;-1/t11-,12-,13-,14-,16-,17-,18-,19+,20-,21-,22+;/m0./s1 |
| InChIKey | MNQHGVAHBNOLEX-JOWRTRMGSA-N |
| Instrument Name | Shimadzu QP-5000 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np070266k |
| Molecular Weight | 359.466 g/mol |
| Optical Rotation | [a]D23 = -65.2 (c = 0.62, MeOH) |
| SMILES | O[C@]1(C[C@@]2([C@]3([C@@]4([C@@]5([C@@]6(C([C@]7(C[C@]4([C@]6(C[C@]3([N@@+]5(C2)C)O)CC7=C)[H])[H])=O)[H])[H])C1)[H])C)[H].[OH-] |
| SPLASH | splash10-0006-9203000000-7ea0b98c4eed2bbb1854 |
| Source of Spectrum | G4-70-1811-1 |
| Wiley ID | 1876813 |