| SpectraBase Compound ID | aqSQ68sSRD |
|---|---|
| InChI | InChI=1S/C29H56O10Si4/c1-18-15-20(30)23-19(27(31)32-2)16-33-28(22(18)23)36-29-26(39-43(12,13)14)25(38-42(9,10)11)24(37-41(6,7)8)21(35-29)17-34-40(3,4)5/h16,18,21-26,28-29H,15,17H2,1-14H3/t18-,21-,22?,23?,24-,25+,26-,28+,29+/m1/s1 |
| InChIKey | MMSYWGHIQRDDTM-LYCLIIJJSA-N |
| Mol Weight | 677.1 g/mol |
| Molecular Formula | C29H56O10Si4 |
| Exact Mass | 676.295054 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6xpBLtxKlaU |
|---|---|
| Name | Verbenalin, 4tms derivative |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 676.295054133 u |
| Formula | C29H56O10Si4 |
| InChI | InChI=1S/C29H56O10Si4/c1-18-15-20(30)23-19(27(31)32-2)16-33-28(22(18)23)36-29-26(39-43(12,13)14)25(38-42(9,10)11)24(37-41(6,7)8)21(35-29)17-34-40(3,4)5/h16,18,21-26,28-29H,15,17H2,1-14H3/t18-,21-,22?,23?,24-,25+,26-,28+,29+/m1/s1 |
| InChIKey | MMSYWGHIQRDDTM-LYCLIIJJSA-N |
| SMILES | C=1(C2C(C[C@](C2[C@](O[C@]2([C@@]([C@]([C@](O[Si](C)(C)C)([C@](O2)(CO[Si](C)(C)C)[H])[H])(O[Si](C)(C)C)[H])(O[Si](C)(C)C)[H])[H])(OC1)[H])(C)[H])=O)C(=O)OC |