| SpectraBase Compound ID | D3AJo09fGQ3 |
|---|---|
| InChI | InChI=1S/C20H22ClNO3/c1-14(12-17-8-10-19(11-9-17)25-16(3)24)22(15(2)23)13-18-6-4-5-7-20(18)21/h4-11,14H,12-13H2,1-3H3 |
| InChIKey | IMOPHWZODWHBHH-UHFFFAOYSA-N |
| Mol Weight | 359.85 g/mol |
| Molecular Formula | C20H22ClNO3 |
| Exact Mass | 359.128821 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7seupdVEM5a |
|---|---|
| Name | Clobenzorex-m (ho-) isomer-1 2ac P1258 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 359.128821269 u |
| Formula | C20H22ClNO3 |
| InChI | InChI=1S/C20H22ClNO3/c1-14(12-17-8-10-19(11-9-17)25-16(3)24)22(15(2)23)13-18-6-4-5-7-20(18)21/h4-11,14H,12-13H2,1-3H3 |
| InChIKey | IMOPHWZODWHBHH-UHFFFAOYSA-N |
| Molecular Weight | 359.853 g/mol |
| SMILES | C=1C=CC(CN(C(=O)C)C(CC=2C=CC(OC(=O)C)=CC2)C)=C(Cl)C1 |