| SpectraBase Compound ID | BktJPLXQw8O |
|---|---|
| InChI | InChI=1S/C17H19NO5/c1-10(19)22-9-17(2,20)14-8-12-15(21-3)11-6-4-5-7-13(11)18-16(12)23-14/h4-7,14,20H,8-9H2,1-3H3 |
| InChIKey | ICXADQHBWHLSCI-UHFFFAOYSA-N |
| Mol Weight | 317.34 g/mol |
| Molecular Formula | C17H19NO5 |
| Exact Mass | 317.126323 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3rdHYjLc58u |
|---|---|
| Name | Dubinidine, acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 317.126322711 u |
| Formula | C17H19NO5 |
| InChI | InChI=1S/C17H19NO5/c1-10(19)22-9-17(2,20)14-8-12-15(21-3)11-6-4-5-7-13(11)18-16(12)23-14/h4-7,14,20H,8-9H2,1-3H3 |
| InChIKey | ICXADQHBWHLSCI-UHFFFAOYSA-N |
| Molecular Weight | 317.341 g/mol |
| SMILES | COC1=C2C(=NC=3OC(C(O)(COC(=O)C)C)CC13)C=CC=C2 |