| SpectraBase Compound ID | TPe8HbX4mw |
|---|---|
| InChI | InChI=1S/C22H34O11/c1-8-12-13(9-16(23)26-3)14(20(24)30-7)10-31-21(12)33-22-19(29-6)18(28-5)17(27-4)15(32-22)11-25-2/h8,10,12-13,15,17-19,21-22H,1,9,11H2,2-7H3/t12-,13+,15-,17-,18+,19-,21+,22+/m1/s1 |
| InChIKey | LMVXUGXBVYPLIC-OZVAUVCCSA-N |
| Mol Weight | 474.5 g/mol |
| Molecular Formula | C22H34O11 |
| Exact Mass | 474.210112 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HZm2RCVzrzZ |
|---|---|
| Name | Secoxyloganin, 5me derivative |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 474.210111904 u |
| Formula | C22H34O11 |
| InChI | InChI=1S/C22H34O11/c1-8-12-13(9-16(23)26-3)14(20(24)30-7)10-31-21(12)33-22-19(29-6)18(28-5)17(27-4)15(32-22)11-25-2/h8,10,12-13,15,17-19,21-22H,1,9,11H2,2-7H3/t12-,13+,15-,17-,18+,19-,21+,22+/m1/s1 |
| InChIKey | LMVXUGXBVYPLIC-OZVAUVCCSA-N |
| Molecular Weight | 474.503 g/mol |
| SMILES | [C@]1(O[C@@]2(OC=C([C@]([C@]2(C=C)[H])(CC(=O)OC)[H])C(OC)=O)[H])(O[C@@]([C@]([C@@]([C@]1(OC)[H])(OC)[H])(OC)[H])(COC)[H])[H] |