| SpectraBase Compound ID | EY4LZbO1AjB |
|---|---|
| InChI | InChI=1S/C18H20O7/c1-9(19)23-8-10-5-12(20)16-14(24-10)7-13-11(17(16)22-4)6-15(25-13)18(2,3)21/h5,7,15,21H,6,8H2,1-4H3/t15-/m0/s1 |
| InChIKey | STONDEDMWDJKQZ-HNNXBMFYSA-N |
| Mol Weight | 348.35 g/mol |
| Molecular Formula | C18H20O7 |
| Exact Mass | 348.120903 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5mLFTJomq1k |
|---|---|
| Name | Cimifugin acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 348.120902977 u |
| Formula | C18H20O7 |
| InChI | InChI=1S/C18H20O7/c1-9(19)23-8-10-5-12(20)16-14(24-10)7-13-11(17(16)22-4)6-15(25-13)18(2,3)21/h5,7,15,21H,6,8H2,1-4H3/t15-/m0/s1 |
| InChIKey | STONDEDMWDJKQZ-HNNXBMFYSA-N |
| Molecular Weight | 348.351 g/mol |
| SMILES | C1(=CC(C=2C(O1)=CC1=C(C2OC)C[C@](O1)(C(O)(C)C)[H])=O)COC(=O)C |