| SpectraBase Compound ID | KwbC5Xfuwgz |
|---|---|
| InChI | InChI=1S/C24H31NO3/c1-27-23-12-11-19(15-24(23)28-20-9-5-6-10-20)21-13-14-25(22(21)17-26)16-18-7-3-2-4-8-18/h2-4,7-8,11-12,15,20-22,26H,5-6,9-10,13-14,16-17H2,1H3/t21-,22-/m0/s1 |
| InChIKey | GRAHDDBFVNQBGY-VXKWHMMOSA-N |
| Mol Weight | 381.52 g/mol |
| Molecular Formula | C24H31NO3 |
| Exact Mass | 381.230394 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GMRgnQhv9up |
|---|---|
| Name | (2R,3S)-1-Benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)prolinol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 381.230393859 u |
| Formula | C24H31NO3 |
| InChI | InChI=1S/C24H31NO3/c1-27-23-12-11-19(15-24(23)28-20-9-5-6-10-20)21-13-14-25(22(21)17-26)16-18-7-3-2-4-8-18/h2-4,7-8,11-12,15,20-22,26H,5-6,9-10,13-14,16-17H2,1H3/t21-,22-/m0/s1 |
| InChIKey | GRAHDDBFVNQBGY-VXKWHMMOSA-N |
| Molecular Weight | 381.516 g/mol |
| SMILES | [C@@]1(N(CC[C@]1(C=1C=C(OC2CCCC2)C(=CC1)OC)[H])CC=1C=CC=CC1)(CO)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.971952 |