| SpectraBase Compound ID | 3Ur9jclYAUB |
|---|---|
| InChI | InChI=1S/C21H18O8/c1-11(22)26-16-6-4-14(5-7-16)18-9-15-8-17(27-12(2)23)10-19(28-13(3)24)20(15)21(25)29-18/h4-8,10,18H,9H2,1-3H3 |
| InChIKey | IPZJMMBKSCRMSM-UHFFFAOYSA-N |
| Mol Weight | 398.37 g/mol |
| Molecular Formula | C21H18O8 |
| Exact Mass | 398.100168 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5Id4B6iUCRx |
|---|---|
| Name | Thunberginol C triacetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 398.100167532 u |
| Formula | C21H18O8 |
| InChI | InChI=1S/C21H18O8/c1-11(22)26-16-6-4-14(5-7-16)18-9-15-8-17(27-12(2)23)10-19(28-13(3)24)20(15)21(25)29-18/h4-8,10,18H,9H2,1-3H3 |
| InChIKey | IPZJMMBKSCRMSM-UHFFFAOYSA-N |
| Molecular Weight | 398.367 g/mol |
| SMILES | C1(C2=C(C=C(C=C2CC(O1)C=1C=CC(OC(=O)C)=CC1)OC(=O)C)OC(=O)C)=O |