| SpectraBase Compound ID | Em5rdZ7Wnwl |
|---|---|
| InChI | InChI=1S/C18H20O6/c1-21-14-7-5-12(15(20)18(14)23-3)11-8-10-4-6-13(19)17(22-2)16(10)24-9-11/h4-7,11,19-20H,8-9H2,1-3H3/t11-/m0/s1 |
| InChIKey | BHZCUYWXAHPWFV-NSHDSACASA-N |
| Mol Weight | 332.35 g/mol |
| Molecular Formula | C18H20O6 |
| Exact Mass | 332.125988 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HyGrlfTPP7j |
|---|---|
| Name | (+)-isoduartin |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 332.125988358 u |
| Formula | C18H20O6 |
| InChI | InChI=1S/C18H20O6/c1-21-14-7-5-12(15(20)18(14)23-3)11-8-10-4-6-13(19)17(22-2)16(10)24-9-11/h4-7,11,19-20H,8-9H2,1-3H3/t11-/m0/s1 |
| InChIKey | BHZCUYWXAHPWFV-NSHDSACASA-N |
| Molecular Weight | 332.352 g/mol |
| SMILES | C1=2OC[C@@](C3=C(C(OC)=C(C=C3)OC)O)(CC1=CC=C(C2OC)O)[H] |