| SpectraBase Compound ID | JPk8j6SCWBP |
|---|---|
| InChI | InChI=1S/C19H15ClO8/c1-6-11-17(9(5-21)14(23)12(6)20)27-16-8(3)13(22)10(18(24)26-4)7(2)15(16)28-19(11)25/h5,22-23H,1-4H3 |
| InChIKey | ROQSFVIIHOMWHH-UHFFFAOYSA-N |
| Mol Weight | 406.77 g/mol |
| Molecular Formula | C19H15ClO8 |
| Exact Mass | 406.045545 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5sIdTISlA6f |
|---|---|
| Name | Cyclographin |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 406.045545135 u |
| Formula | C19H15ClO8 |
| InChI | InChI=1S/C19H15ClO8/c1-6-11-17(9(5-21)14(23)12(6)20)27-16-8(3)13(22)10(18(24)26-4)7(2)15(16)28-19(11)25/h5,22-23H,1-4H3 |
| InChIKey | ROQSFVIIHOMWHH-UHFFFAOYSA-N |
| Molecular Weight | 406.774 g/mol |
| SMILES | C1=2C(=C(C=O)C(=C(C2C)Cl)O)OC=2C(=C(O)C(=C(C2OC1=O)C)C(=O)OC)C |