| SpectraBase Compound ID | LLcZQpUc7mf |
|---|---|
| InChI | InChI=1S/C22H25NO4/c1-14(24)13-18(15-9-11-16(12-10-15)23(2)3)20-21(26-4)17-7-5-6-8-19(17)27-22(20)25/h5-12,14,18,24H,13H2,1-4H3 |
| InChIKey | PEBDFBQUMSTMMU-UHFFFAOYSA-N |
| Mol Weight | 367.45 g/mol |
| Molecular Formula | C22H25NO4 |
| Exact Mass | 367.178358 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Di3AIr2QTMi |
|---|---|
| Name | Acenocoumarol-m 3me P1298 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 367.178358285 u |
| Formula | C22H25NO4 |
| InChI | InChI=1S/C22H25NO4/c1-14(24)13-18(15-9-11-16(12-10-15)23(2)3)20-21(26-4)17-7-5-6-8-19(17)27-22(20)25/h5-12,14,18,24H,13H2,1-4H3 |
| InChIKey | PEBDFBQUMSTMMU-UHFFFAOYSA-N |
| Molecular Weight | 367.445 g/mol |
| SMILES | C1(=C(C=2C=CC=CC2OC1=O)OC)C(C=1C=CC(N(C)C)=CC1)CC(O)C |