| SpectraBase Compound ID | HzvTe4fFvUp |
|---|---|
| InChI | InChI=1S/C32H40O16/c1-17(33)40-15-24-27(43-19(3)35)29(45-21(5)37)32(48-24)41-16-25-26(42-18(2)34)28(44-20(4)36)30(46-22(6)38)31(47-25)39-14-10-13-23-11-8-7-9-12-23/h7-13,24-32H,14-16H2,1-6H3/b13-10+/t24-,25-,26-,27-,28+,29+,30-,31-,32-/m1/s1 |
| InChIKey | WXEYHKGNIJRTGH-DOIBBXPKSA-N |
| Mol Weight | 680.7 g/mol |
| Molecular Formula | C32H40O16 |
| Exact Mass | 680.231635 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GDhPIOiLIcw |
|---|---|
| Name | Rosarin, 6ac derivative |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 680.231635192 u |
| Formula | C32H40O16 |
| InChI | InChI=1S/C32H40O16/c1-17(33)40-15-24-27(43-19(3)35)29(45-21(5)37)32(48-24)41-16-25-26(42-18(2)34)28(44-20(4)36)30(46-22(6)38)31(47-25)39-14-10-13-23-11-8-7-9-12-23/h7-13,24-32H,14-16H2,1-6H3/b13-10+/t24-,25-,26-,27-,28+,29+,30-,31-,32-/m1/s1 |
| InChIKey | WXEYHKGNIJRTGH-DOIBBXPKSA-N |
| SMILES | C1=CC=CC(=C1)\C=C\CO[C@@]1(O[C@@]([C@]([C@@]([C@]1(OC(=O)C)[H])(OC(=O)C)[H])(OC(C)=O)[H])(CO[C@@]1(O[C@@]([C@]([C@@]1(OC(=O)C)[H])(OC(=O)C)[H])(COC(=O)C)[H])[H])[H])[H] |