| SpectraBase Compound ID | 3QfvZX7FX7N |
|---|---|
| InChI | InChI=1S/C16H19NO4/c1-16(2)12(18)8-10-14(19)9-6-5-7-11(20-4)13(9)17(3)15(10)21-16/h5-7,12,18H,8H2,1-4H3 |
| InChIKey | MSDAMDHEPWLWJZ-UHFFFAOYSA-N |
| Mol Weight | 289.33 g/mol |
| Molecular Formula | C16H19NO4 |
| Exact Mass | 289.131408 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Aqe11cEb3KC |
|---|---|
| Name | Isobalfourodine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 289.131408092 u |
| Formula | C16H19NO4 |
| InChI | InChI=1S/C16H19NO4/c1-16(2)12(18)8-10-14(19)9-6-5-7-11(20-4)13(9)17(3)15(10)21-16/h5-7,12,18H,8H2,1-4H3 |
| InChIKey | MSDAMDHEPWLWJZ-UHFFFAOYSA-N |
| Molecular Weight | 289.331 g/mol |
| Nominal Mass | 289 u |
| SMILES | COC1=CC=CC=2C(=O)C=3CC(O)C(C)(C)OC3N(C)C12 |