| SpectraBase Compound ID | F45sOv10tDI |
|---|---|
| InChI | InChI=1S/C17H22O5/c1-9-12-7-13-10(2)15(19)22-17(13,20)8-16(12,4)6-5-14(9)21-11(3)18/h12,14,20H,1,5-8H2,2-4H3/t12-,14-,16+,17-/m0/s1 |
| InChIKey | GYTSMBNRXNOQKU-SDNTUTLCSA-N |
| Mol Weight | 306.36 g/mol |
| Molecular Formula | C17H22O5 |
| Exact Mass | 306.146724 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ClFbyvdsgVj |
|---|---|
| Name | Atractylenolide iv |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 306.146723803 u |
| Formula | C17H22O5 |
| InChI | InChI=1S/C17H22O5/c1-9-12-7-13-10(2)15(19)22-17(13,20)8-16(12,4)6-5-14(9)21-11(3)18/h12,14,20H,1,5-8H2,2-4H3/t12-,14-,16+,17-/m0/s1 |
| InChIKey | GYTSMBNRXNOQKU-SDNTUTLCSA-N |
| Molecular Weight | 306.358 g/mol |
| SMILES | [C@@]12(OC(C(=C2C[C@@]2([C@](C1)(C)CC[C@@](C2=C)(OC(=O)C)[H])[H])C)=O)O |