| SpectraBase Spectrum ID |
IR0rp4nZGcr |
| Name |
(2S,3R,6R)-1-(2-Hydroxyethyl)-3-methyl-2,6-bis(4-nitrophenyl)piperidin-4-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
399.143035402 u |
| Formula |
C20H21N3O6 |
| InChI |
InChI=1S/C20H21N3O6/c1-13-19(25)12-18(14-2-6-16(7-3-14)22(26)27)21(10-11-24)20(13)15-4-8-17(9-5-15)23(28)29/h2-9,13,18,20,24H,10-12H2,1H3/t13-,18+,20-/m0/s1 |
| InChIKey |
MKTOCCTUXZKTKV-VIZZQPHQSA-N |
| Molecular Weight |
399.403 g/mol |
| SMILES |
C1C(=O)[C@](C)([C@@](C=2C=CC([N+]([O-])=O)=CC2)(N(CCO)[C@]1(C=1C=CC([N+]([O-])=O)=CC1)[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.813764 |
