| SpectraBase Compound ID | JyNk014wMSU |
|---|---|
| InChI | InChI=1S/C22H32O6Si/c1-13(2)20(24)27-18-12-22(5,28-29(6,7)8)10-9-16(23)14(3)11-17-19(18)15(4)21(25)26-17/h9-11,13,17-19H,4,12H2,1-3,5-8H3/b10-9+,14-11-/t17-,18-,19+,22+/m1/s1 |
| InChIKey | CCDNYIMJIDFYDW-OYKAJDHBSA-N |
| Mol Weight | 420.6 g/mol |
| Molecular Formula | C22H32O6Si |
| Exact Mass | 420.196815 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IyJxgBqdGXz |
|---|---|
| Name | Tagitinin C, tms (isomer 1) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 420.196815279 u |
| Formula | C22H32O6Si |
| InChI | InChI=1S/C22H32O6Si/c1-13(2)20(24)27-18-12-22(5,28-29(6,7)8)10-9-16(23)14(3)11-17-19(18)15(4)21(25)26-17/h9-11,13,17-19H,4,12H2,1-3,5-8H3/b10-9+,14-11-/t17-,18-,19+,22+/m1/s1 |
| InChIKey | CCDNYIMJIDFYDW-OYKAJDHBSA-N |
| Molecular Weight | 420.577 g/mol |
| SMILES | C(C(C)C)(=O)O[C@@]1(C[C@@](\C=C\C(\C(=C/[C@]2(OC(=O)C([C@]12[H])=C)[H])C)=O)(C)O[Si](C)(C)C)[H] |