| SpectraBase Compound ID | 178Ex9eu6R7 |
|---|---|
| InChI | InChI=1S/C24H28N4O3/c1-17-5-2-6-19(15-17)23(30)28-14-4-8-21(28)24(31)27-13-3-7-20(27)22(29)26-16-18-9-11-25-12-10-18/h2,5-6,9-12,15,20-21H,3-4,7-8,13-14,16H2,1H3,(H,26,29)/t20-,21-/m0/s1 |
| InChIKey | MGTWCAHQXAJVND-SFTDATJTSA-N |
| Mol Weight | 420.51 g/mol |
| Molecular Formula | C24H28N4O3 |
| Exact Mass | 420.216141 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BNGVuQ8JUcC |
|---|---|
| Name | (S)-1-((3-Methylbenzoyl)-L-prolyl)-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 420.216140775 u |
| Formula | C24H28N4O3 |
| InChI | InChI=1S/C24H28N4O3/c1-17-5-2-6-19(15-17)23(30)28-14-4-8-21(28)24(31)27-13-3-7-20(27)22(29)26-16-18-9-11-25-12-10-18/h2,5-6,9-12,15,20-21H,3-4,7-8,13-14,16H2,1H3,(H,26,29)/t20-,21-/m0/s1 |
| InChIKey | MGTWCAHQXAJVND-SFTDATJTSA-N |
| Molecular Weight | 420.513 g/mol |
| SMILES | [C@]1(N(CCC1)C([C@]1(N(CCC1)C(C1=CC(=CC=C1)C)=O)[H])=O)(C(=O)NCC=1C=CN=CC1)[H] |