| SpectraBase Compound ID | FRgTcX64iG2 |
|---|---|
| InChI | InChI=1S/C16H22N2O3/c1-12(19)21-14(10-18-16(2,3)4)11-20-15-8-6-5-7-13(15)9-17/h5-8,14,18H,10-11H2,1-4H3 |
| InChIKey | JKGRIRYKFGSOTA-UHFFFAOYSA-N |
| Mol Weight | 290.36 g/mol |
| Molecular Formula | C16H22N2O3 |
| Exact Mass | 290.163043 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | xhAwF0u2OM |
|---|---|
| Name | Bunitrolol, acetate (ester) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 290.163042573 u |
| Formula | C16H22N2O3 |
| InChI | InChI=1S/C16H22N2O3/c1-12(19)21-14(10-18-16(2,3)4)11-20-15-8-6-5-7-13(15)9-17/h5-8,14,18H,10-11H2,1-4H3 |
| InChIKey | JKGRIRYKFGSOTA-UHFFFAOYSA-N |
| SMILES | CC(C)(C)NCC(COC1=CC=CC=C1C#N)OC(=O)C |