| SpectraBase Compound ID | JMs9aWJtkPj |
|---|---|
| InChI | InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17+,19-,22-,24-,25+,26-,27-/m0/s1 |
| InChIKey | MALFODICFSIXPO-KOUXDDQNSA-N |
| Mol Weight | 409.6 g/mol |
| Molecular Formula | C27H39NO2 |
| Exact Mass | 409.298079 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | K1Ur65Ccext |
|---|---|
| Name | Isoveratramine |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H39NO2 |
| InChI | InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17+,19-,22-,24-,25+,26-,27-/m0/s1 |
| InChIKey | MALFODICFSIXPO-KOUXDDQNSA-N |
| Molecular Weight | 409.614 g/mol |
| SMILES | N1C[C@](C[C@]([C@@]1([C@@](c1c(c2C[C@@]3([C@@]4(C(=CC[C@]3(c2cc1)[H])C[C@](CC4)(O)[H])C)[H])C)(C)[H])[H])(O)[H])(C)[H] |
| SPLASH | splash10-014i-0901000000-0ffb6383e7ed2c6aac98 |
| Source of Spectrum | G4-61-1080-1 |
| Synonyms | (2S,3R,5S)-2-[(1R)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methyl-3-piperidinol (2S,3R,5S)-2-[(1R)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol (2S,3R,5S)-2-[(1R)-1-[(3S,6aR,11aS,11bR)-10,11b-dimethyl-3-oxidanyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methyl-piperidin-3-ol |
| Wiley ID | 1607411 |