| SpectraBase Compound ID | LoBTe6JKFSn |
|---|---|
| InChI | InChI=1S/C18H12O6/c1-9(19)22-11-4-6-13-15(8-11)24-18(20)16-12-5-3-10(21-2)7-14(12)23-17(13)16/h3-8H,1-2H3 |
| InChIKey | NNCJZXZDZOIMHD-UHFFFAOYSA-N |
| Mol Weight | 324.29 g/mol |
| Molecular Formula | C18H12O6 |
| Exact Mass | 324.063388 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GN8THYd2010 |
|---|---|
| Name | 3-Acetoxy-9-methoxycoumestan |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 324.063388100 u |
| Formula | C18H12O6 |
| InChI | InChI=1S/C18H12O6/c1-9(19)22-11-4-6-13-15(8-11)24-18(20)16-12-5-3-10(21-2)7-14(12)23-17(13)16/h3-8H,1-2H3 |
| InChIKey | NNCJZXZDZOIMHD-UHFFFAOYSA-N |
| Molecular Weight | 324.288 g/mol |
| SMILES | C12=C(OC=3C2=CC=C(OC)C3)C=2C=CC(=CC2OC1=O)OC(=O)C |