| SpectraBase Compound ID | 8inbgU6mDwH |
|---|---|
| InChI | InChI=1S/C17H20O6/c1-10(18)22-14(17(2,3)20)9-12-13(21-4)7-5-11-6-8-15(19)23-16(11)12/h5-8,14,20H,9H2,1-4H3/t14-/m0/s1 |
| InChIKey | ACUXTFUJXCOKNG-AWEZNQCLSA-N |
| Mol Weight | 320.34 g/mol |
| Molecular Formula | C17H20O6 |
| Exact Mass | 320.125988 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8agI4n2bUmw |
|---|---|
| Name | Meranzin hydrate, ac derivative |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 320.125988358 u |
| Formula | C17H20O6 |
| InChI | InChI=1S/C17H20O6/c1-10(18)22-14(17(2,3)20)9-12-13(21-4)7-5-11-6-8-15(19)23-16(11)12/h5-8,14,20H,9H2,1-4H3/t14-/m0/s1 |
| InChIKey | ACUXTFUJXCOKNG-AWEZNQCLSA-N |
| Molecular Weight | 320.341 g/mol |
| SMILES | C1(OC2=C(C=C1)C=CC(=C2C[C@@](C(O)(C)C)(OC(C)=O)[H])OC)=O |