| SpectraBase Compound ID | IdPY5rXU8gj |
|---|---|
| InChI | InChI=1S/C16H16O4/c1-10(2)4-5-12-8-13-6-7-16(18)20-15(13)9-14(12)19-11(3)17/h4,6-9H,5H2,1-3H3 |
| InChIKey | IMHAUKXQOSWXOL-UHFFFAOYSA-N |
| Mol Weight | 272.3 g/mol |
| Molecular Formula | C16H16O4 |
| Exact Mass | 272.104859 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | E69GlwjTJNh |
|---|---|
| Name | Demethylsuberosin, ac derivative |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 272.104858991 u |
| Formula | C16H16O4 |
| InChI | InChI=1S/C16H16O4/c1-10(2)4-5-12-8-13-6-7-16(18)20-15(13)9-14(12)19-11(3)17/h4,6-9H,5H2,1-3H3 |
| InChIKey | IMHAUKXQOSWXOL-UHFFFAOYSA-N |
| Molecular Weight | 272.300 g/mol |
| SMILES | C1(C=CC2=C(O1)C=C(C(=C2)CC=C(C)C)OC(C)=O)=O |