Trimethylamine-N-oxide
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00448 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 | |
| pKa | 4.65(Trimethylamineoxide) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Trimethylamine N-oxide | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 6 | 7 | 8 | 9 | 10 | 11 | 12 | 13 | 14 | |
|---|---|---|---|---|---|---|---|---|---|
| 6 | 3.25 | -12.5 | -12.5 | 0 | 0 | 0 | 0 | 0 | 0 |
| 7 | 0 | 3.25 | -12.5 | 0 | 0 | 0 | 0 | 0 | 0 |
| 8 | 0 | 0 | 3.25 | 0 | 0 | 0 | 0 | 0 | 0 |
| 9 | 0 | 0 | 0 | 3.25 | -12.5 | -12.5 | 0 | 0 | 0 |
| 10 | 0 | 0 | 0 | 0 | 3.25 | -12.5 | 0 | 0 | 0 |
| 11 | 0 | 0 | 0 | 0 | 0 | 3.25 | 0 | 0 | 0 |
| 12 | 0 | 0 | 0 | 0 | 0 | 0 | 3.25 | -12.5 | -12.5 |
| 13 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.25 | -12.5 |
| 14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.25 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.24973 | 1.0 | standard |
| 3.24973 | 1.0 | standard |
| 3.24973 | 1.0 | standard |
| 3.24973 | 1.0 | standard |
| 3.24973 | 1.0 | standard |
| 3.24973 | 1.0 | standard |
| 3.24973 | 1.0 | standard |
| 3.24973 | 1.0 | standard |
| 3.24973 | 1.0 | standard |
| 3.24973 | 1.0 | standard |
| 3.24973 | 1.0 | standard |
| 3.24973 | 1.0 | standard |
| 3.24973 | 1.0 | standard |
| 3.24973 | 1.0 | standard |
| 3.24973 | 1.0 | standard |
| 3.24973 | 1.0 | standard |
| 3.24973 | 1.0 | standard |
| 3.24973 | 1.0 | standard |
| 3.24973 | 1.0 | standard |