| SpectraBase Compound ID | 7qXp9vFtjNU |
|---|---|
| InChI | InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1 |
| InChIKey | ATDBDSBKYKMRGZ-ZDUSSCGKSA-N |
| Mol Weight | 306.31 g/mol |
| Molecular Formula | C16H18O6 |
| Exact Mass | 306.110338 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6b0ga7Io00T |
|---|---|
| Name | Cimifugin |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 306.110338294 u |
| Formula | C16H18O6 |
| InChI | InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1 |
| InChIKey | ATDBDSBKYKMRGZ-ZDUSSCGKSA-N |
| SMILES | C(O)C=1OC=2C(C(=O)C1)=C(OC)C=1C[C@@](C(O)(C)C)(OC1C2)[H] |