| SpectraBase Compound ID | 5xjchRt4uaQ |
|---|---|
| InChI | InChI=1S/C25H28ClN3O4/c1-33-20-9-2-6-17(14-20)16-27-23(30)21-10-4-12-28(21)25(32)22-11-5-13-29(22)24(31)18-7-3-8-19(26)15-18/h2-3,6-9,14-15,21-22H,4-5,10-13,16H2,1H3,(H,27,30)/t21-,22-/m0/s1 |
| InChIKey | ZUSUNOMNJDDKSN-VXKWHMMOSA-N |
| Mol Weight | 469.97 g/mol |
| Molecular Formula | C25H28ClN3O4 |
| Exact Mass | 469.176834 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | D4dcjpHobWQ |
|---|---|
| Name | (S)-1-((3-Chlorobenzoyl)-L-prolyl)-N-(3-methoxybenzyl)pyrrolidine-2-carboxamide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 469.176834090 u |
| Formula | C25H28ClN3O4 |
| InChI | InChI=1S/C25H28ClN3O4/c1-33-20-9-2-6-17(14-20)16-27-23(30)21-10-4-12-28(21)25(32)22-11-5-13-29(22)24(31)18-7-3-8-19(26)15-18/h2-3,6-9,14-15,21-22H,4-5,10-13,16H2,1H3,(H,27,30)/t21-,22-/m0/s1 |
| InChIKey | ZUSUNOMNJDDKSN-VXKWHMMOSA-N |
| Molecular Weight | 469.969 g/mol |
| SMILES | [C@]1(N(CCC1)C([C@]1(N(CCC1)C(C1=CC(=CC=C1)Cl)=O)[H])=O)(C(=O)NCC1=CC(=CC=C1)OC)[H] |