| SpectraBase Compound ID | 8GfhuKkupS9 |
|---|---|
| InChI | InChI=1S/C36H68O3Si3/c1-27-17-21-31(37-40(6,7)8)26-30(27)20-19-29-16-15-25-36(5)32(22-23-33(29)36)28(2)18-24-34(38-41(9,10)11)35(3,4)39-42(12,13)14/h19-20,28,31-34H,1,15-18,21-26H2,2-14H3/b29-19+,30-20-/t28-,31+,32-,33+,34-,36-/m1/s1 |
| InChIKey | QYCXEPMWUJWGBH-XELRERHESA-N |
| Mol Weight | 633.2 g/mol |
| Molecular Formula | C36H68O3Si3 |
| Exact Mass | 632.447626 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 4CE7FZ2C2Gy |
|---|---|
| Name | Secalciferol, 3tms derivative |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 632.447625652 u |
| Formula | C36H68O3Si3 |
| InChI | InChI=1S/C36H68O3Si3/c1-27-17-21-31(37-40(6,7)8)26-30(27)20-19-29-16-15-25-36(5)32(22-23-33(29)36)28(2)18-24-34(38-41(9,10)11)35(3,4)39-42(12,13)14/h19-20,28,31-34H,1,15-18,21-26H2,2-14H3/b29-19+,30-20-/t28-,31+,32-,33+,34-,36-/m1/s1 |
| InChIKey | QYCXEPMWUJWGBH-XELRERHESA-N |
| Molecular Weight | 633.192 g/mol |
| SMILES | C1C\C([C@]2([C@](C1)([C@]([C@@](CC[C@](C(C)(O[Si](C)(C)C)C)(O[Si](C)(C)C)[H])(C)[H])([H])CC2)C)[H])=C/C=C/1C[C@](CCC1=C)(O[Si](C)(C)C)[H] |