| SpectraBase Compound ID | 5QM9Cnzxr8n |
|---|---|
| InChI | InChI=1S/C21H17NO7/c1-12(23)11-17(14-7-9-15(10-8-14)22(26)27)19-20(28-13(2)24)16-5-3-4-6-18(16)29-21(19)25/h3-10,17H,11H2,1-2H3 |
| InChIKey | DWIPOVRLZXACPE-UHFFFAOYSA-N |
| Mol Weight | 395.37 g/mol |
| Molecular Formula | C21H17NO7 |
| Exact Mass | 395.100502 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7kLdsLX64vO |
|---|---|
| Name | Acenocoumarol ac P1423 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 395.100501884 u |
| Formula | C21H17NO7 |
| InChI | InChI=1S/C21H17NO7/c1-12(23)11-17(14-7-9-15(10-8-14)22(26)27)19-20(28-13(2)24)16-5-3-4-6-18(16)29-21(19)25/h3-10,17H,11H2,1-2H3 |
| InChIKey | DWIPOVRLZXACPE-UHFFFAOYSA-N |
| Molecular Weight | 395.367 g/mol |
| SMILES | C1(=C(C2=CC=CC=C2OC1=O)OC(=O)C)C(C1=CC=C(N(=O)=O)C=C1)CC(=O)C |