| SpectraBase Compound ID | 9Q5llMK8vfp |
|---|---|
| InChI | InChI=1S/C31H58O10Si5/c1-33-22-19-21-17-18-24(32)36-25(21)28(39-44(8,9)10)26(22)37-31-30(41-46(14,15)16)29(40-45(11,12)13)27(38-43(5,6)7)23(35-31)20-34-42(2,3)4/h17-19,23,27,29-31H,20H2,1-16H3/t23-,27-,29+,30-,31+/m1/s1 |
| InChIKey | POHMBCIQFUXQHF-BVQNXLTESA-N |
| Mol Weight | 731.2 g/mol |
| Molecular Formula | C31H58O10Si5 |
| Exact Mass | 730.287631 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IH5gib0q9gg |
|---|---|
| Name | Isofraxoside, 5tms derivative |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 730.287630733 u |
| Formula | C31H58O10Si5 |
| InChI | InChI=1S/C31H58O10Si5/c1-33-22-19-21-17-18-24(32)36-25(21)28(39-44(8,9)10)26(22)37-31-30(41-46(14,15)16)29(40-45(11,12)13)27(38-43(5,6)7)23(35-31)20-34-42(2,3)4/h17-19,23,27,29-31H,20H2,1-16H3/t23-,27-,29+,30-,31+/m1/s1 |
| InChIKey | POHMBCIQFUXQHF-BVQNXLTESA-N |
| Molecular Weight | 731.220 g/mol |
| SMILES | C1(C=CC2=C(O1)C(=C(C(=C2)OC)O[C@]1([C@](O[Si](C)(C)C)([C@@](O[Si](C)(C)C)([C@](O[Si](C)(C)C)([C@](O1)(CO[Si](C)(C)C)[H])[H])[H])[H])[H])O[Si](C)(C)C)=O |