| SpectraBase Compound ID | H3GD8vLBCyS |
|---|---|
| InChI | InChI=1S/C20H26O5/c1-11-8-14(23)16-12(2)10-24-20(4,6-5-7-21)19-18(16)17(11)15(25-19)9-13(3)22/h5-8,12,15-19H,9-10H2,1-4H3/b6-5+/t12-,15-,16-,17-,18-,19-,20-/m0/s1 |
| InChIKey | SPGKLZOENIXNTQ-SUPQLNTRSA-N |
| Mol Weight | 346.42 g/mol |
| Molecular Formula | C20H26O5 |
| Exact Mass | 346.178024 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CfE6KLJbf9I |
|---|---|
| Name | Secopachyclavulariaenone A |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 346.178023932 u |
| Formula | C20H26O5 |
| InChI | InChI=1S/C20H26O5/c1-11-8-14(23)16-12(2)10-24-20(4,6-5-7-21)19-18(16)17(11)15(25-19)9-13(3)22/h5-8,12,15-19H,9-10H2,1-4H3/b6-5+/t12-,15-,16-,17-,18-,19-,20-/m0/s1 |
| InChIKey | SPGKLZOENIXNTQ-SUPQLNTRSA-N |
| Molecular Weight | 346.423 g/mol |
| SMILES | [C@@]12([C@@]3([C@](C(C)=CC([C@@]3([C@@](C)(CO[C@]1(\C=C\C=O)C)[H])[H])=O)([H])[C@@](O2)(CC(=O)C)[H])[H])[H] |