| SpectraBase Compound ID | 9rsfmAD7RxP |
|---|---|
| InChI | InChI=1S/C21H24N2O4/c1-3-13-11-23(12-24)17-10-14(13)18(19(25)26-2)20-8-9-27-21(17,20)22-16-7-5-4-6-15(16)20/h3-7,12,14,17-18,22H,8-11H2,1-2H3/b13-3-/t14-,17-,18?,20-,21-/m0/s1 |
| InChIKey | NKMFTVSMLXLPDB-ZVLKOUHUSA-N |
| Mol Weight | 368.43 g/mol |
| Molecular Formula | C21H24N2O4 |
| Exact Mass | 368.173607 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 9V0a6Jzxu9f |
|---|---|
| Name | Aspidophylline A |
| Appearance | Colorless crystals |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C21H24N2O4 |
| InChI | InChI=1S/C21H24N2O4/c1-3-13-11-23(12-24)17-10-14(13)18(19(25)26-2)20-8-9-27-21(17,20)22-16-7-5-4-6-15(16)20/h3-7,12,14,17-18,22H,8-11H2,1-2H3/b13-3-/t14-,17-,18?,20-,21-/m0/s1 |
| InChIKey | NKMFTVSMLXLPDB-ZVLKOUHUSA-N |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np0703747 |
| Molecular Weight | 368.433 g/mol |
| Optical Rotation | [a]D = -86 (c = 0.09, CHCl3) |
| Reported Formula | C21H24N2O4 |
| SMILES | N1[C@@]23[C@@](c4c1cccc4)(C([C@@]1(\C(CN([C@]2(C1)[H])C=O)=C\C)[H])C(=O)OC)CCO3 |
| SPLASH | splash10-0670-0908000000-791674d2c2e6d7a8b995 |
| Source of Spectrum | G4-70-1788-11 |
| Wiley ID | 1874347 |