| SpectraBase Compound ID | KDxOGg8I616 |
|---|---|
| InChI | InChI=1S/C18H17ClO8/c1-8-5-10(20)13(18(23)26-4)11(6-8)27-16-9(17(22)25-3)7-12(24-2)14(19)15(16)21/h5-7,20-21H,1-4H3 |
| InChIKey | UNYKCSQBZSEKRS-UHFFFAOYSA-N |
| Mol Weight | 396.78 g/mol |
| Molecular Formula | C18H17ClO8 |
| Exact Mass | 396.061195 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1BGrVLz5CeJ |
|---|---|
| Name | Pestalotether A |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 396.061195199 u |
| Formula | C18H17ClO8 |
| InChI | InChI=1S/C18H17ClO8/c1-8-5-10(20)13(18(23)26-4)11(6-8)27-16-9(17(22)25-3)7-12(24-2)14(19)15(16)21/h5-7,20-21H,1-4H3 |
| InChIKey | UNYKCSQBZSEKRS-UHFFFAOYSA-N |
| Molecular Weight | 396.779 g/mol |
| SMILES | C1(=C(C=C(OC)C(=C1O)Cl)C(=O)OC)OC=1C(=C(O)C=C(C1)C)C(=O)OC |