| SpectraBase Compound ID | 6cuJCW4eVG0 |
|---|---|
| InChI | InChI=1S/C17H22O4/c1-10-6-5-7-16(4)9-17(20-12(3)18)14(8-13(10)16)11(2)15(19)21-17/h13H,1,5-9H2,2-4H3/t13-,16+,17-/m0/s1 |
| InChIKey | ZALSWGDCFMKEAT-XKQJLSEDSA-N |
| Mol Weight | 290.36 g/mol |
| Molecular Formula | C17H22O4 |
| Exact Mass | 290.151809 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3CIaQ5iRpbQ |
|---|---|
| Name | Atractylenolide iii, acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 290.151809184 u |
| Formula | C17H22O4 |
| InChI | InChI=1S/C17H22O4/c1-10-6-5-7-16(4)9-17(20-12(3)18)14(8-13(10)16)11(2)15(19)21-17/h13H,1,5-9H2,2-4H3/t13-,16+,17-/m0/s1 |
| InChIKey | ZALSWGDCFMKEAT-XKQJLSEDSA-N |
| SMILES | C1CC([C@@]2(CC3=C(C(O[C@]3(C[C@]2(C1)C)OC(=O)C)=O)C)[H])=C |