| SpectraBase Compound ID | LYLCq3icmSl |
|---|---|
| InChI | InChI=1S/C16H22O3/c1-10-6-5-7-15(3)9-16(18-4)13(8-12(10)15)11(2)14(17)19-16/h12H,1,5-9H2,2-4H3/t12-,15+,16-/m0/s1 |
| InChIKey | JYNGEEVMOBHTOS-MAZHCROVSA-N |
| Mol Weight | 262.35 g/mol |
| Molecular Formula | C16H22O3 |
| Exact Mass | 262.156895 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Ksi21Fqz786 |
|---|---|
| Name | Atractylenolide iii, methyl ether |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 262.156894565 u |
| Formula | C16H22O3 |
| InChI | InChI=1S/C16H22O3/c1-10-6-5-7-15(3)9-16(18-4)13(8-12(10)15)11(2)14(17)19-16/h12H,1,5-9H2,2-4H3/t12-,15+,16-/m0/s1 |
| InChIKey | JYNGEEVMOBHTOS-MAZHCROVSA-N |
| Molecular Weight | 262.349 g/mol |
| SMILES | C1CC([C@@]2(CC3=C(C(O[C@]3(C[C@]2(C1)C)OC)=O)C)[H])=C |