Scyllo-inositol
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.00335 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H | |
| pKa | 12.29StrongestAcidic(Scyllitol@HMDB06088) | |
| pKa | -3.6StrongestBasic(Scyllitol@HMDB06088) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| scyllo-Inositol | Solute | Saturated1 |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|
| 13 | 3.333 | 7.0 | 0 | 0 | 0 | 7.0 |
| 14 | 0 | 3.333 | 7.0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 3.333 | 7.0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 3.333 | 7.0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 3.333 | 7.0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 3.333 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.33305 | 1.0 | standard |
| 3.33305 | 1.0 | standard |
| 3.33305 | 1.0 | standard |
| 3.33305 | 1.0 | standard |
| 3.33305 | 1.0 | standard |
| 3.33305 | 1.0 | standard |
| 3.33305 | 1.0 | standard |
| 3.33305 | 1.0 | standard |
| 3.33305 | 1.0 | standard |
| 3.33305 | 1.0 | standard |
| 3.33305 | 1.0 | standard |
| 3.33305 | 1.0 | standard |
| 3.33305 | 1.0 | standard |
| 3.33305 | 1.0 | standard |
| 3.33305 | 1.0 | standard |
| 3.33305 | 1.0 | standard |
| 3.33305 | 1.0 | standard |
| 3.33305 | 1.0 | standard |
| 3.33305 | 1.0 | standard |