| SpectraBase Spectrum ID |
9s1gd2JaY7Z |
| Name |
(R)-4-Allyl-2-((S)-2-(methoxymethyl)pyrrolidine-1-carbonyl)-4-(3-methylphenethyl)cyclohex-2-enone |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
395.246043924 u |
| Formula |
C25H33NO3 |
| InChI |
InChI=1S/C25H33NO3/c1-4-12-25(13-10-20-8-5-7-19(2)16-20)14-11-23(27)22(17-25)24(28)26-15-6-9-21(26)18-29-3/h4-5,7-8,16-17,21H,1,6,9-15,18H2,2-3H3/t21-,25+/m0/s1 |
| InChIKey |
ISOAXYXKAGYTPB-SQJMNOBHSA-N |
| Molecular Weight |
395.543 g/mol |
| SMILES |
C1=C(C=CC=C1CC[C@]1(CC=C)CCC(=O)C(C(N2CCC[C@]2(COC)[H])=O)=C1)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.853789 |
