![3-Buten-2-one, 4-[4-(.beta.-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-, 4tms](/api/spectrum/A1Z4FClDG1I/structure.png?h=300&w=458 "3-Buten-2-one, 4-[4-(.beta.-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-, 4tms")
| SpectraBase Compound ID | LxHmPcMLmLg |
|---|---|
| InChI | InChI=1S/C31H62O8Si4/c1-22(32)17-18-25-30(2,3)19-23(20-31(25,4)33)35-29-28(39-43(14,15)16)27(38-42(11,12)13)26(37-41(8,9)10)24(36-29)21-34-40(5,6)7/h17,23-24,26-29,33H,19-21H2,1-16H3/t18?,23?,24-,26-,27+,28-,29-,31?/m1/s1 |
| InChIKey | PMIUXGQKOZXPHH-SOTZJSOCSA-N |
| Mol Weight | 675.2 g/mol |
| Molecular Formula | C31H62O8Si4 |
| Exact Mass | 674.352175 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | A1Z4FClDG1I |
|---|---|
| Name | 3-Buten-2-one, 4-[4-(.beta.-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-, 4tms |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 674.352175088 u |
| Formula | C31H62O8Si4 |
| InChI | InChI=1S/C31H62O8Si4/c1-22(32)17-18-25-30(2,3)19-23(20-31(25,4)33)35-29-28(39-43(14,15)16)27(38-42(11,12)13)26(37-41(8,9)10)24(36-29)21-34-40(5,6)7/h17,23-24,26-29,33H,19-21H2,1-16H3/t18?,23?,24-,26-,27+,28-,29-,31?/m1/s1 |
| InChIKey | PMIUXGQKOZXPHH-SOTZJSOCSA-N |
| Molecular Weight | 675.169 g/mol |
| SMILES | C1(C(C(CC(C1)O[C@@]1(O[C@@]([C@]([C@@]([C@]1(O[Si](C)(C)C)[H])(O[Si](C)(C)C)[H])(O[Si](C)(C)C)[H])(CO[Si](C)(C)C)[H])[H])(C)C)=C=CC(C)=O)(C)O |