N-acetylglycine
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01696 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) | |
| pKa | 3.67 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| n-acetylglycine | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 9 | 10 | 11 | 12 | 13 | |
|---|---|---|---|---|---|
| 9 | 2.026 | -14.9 | -14.9 | 0 | 0 |
| 10 | 0 | 2.026 | -14.9 | 0 | 0 |
| 11 | 0 | 0 | 2.026 | 0 | 0 |
| 12 | 0 | 0 | 0 | 3.733 | -12.4 |
| 13 | 0 | 0 | 0 | 0 | 3.733 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.02567 | 1.0 | standard |
| 3.73327 | 0.666725 | standard |
| 2.02567 | 1.0 | standard |
| 3.73327 | 0.66552 | standard |
| 2.02567 | 1.0 | standard |
| 3.73327 | 0.667274 | standard |
| 2.02567 | 1.0 | standard |
| 3.73327 | 0.665708 | standard |
| 2.02567 | 1.0 | standard |
| 3.73327 | 0.664755 | standard |
| 2.02567 | 1.0 | standard |
| 3.73327 | 0.666702 | standard |
| 2.02567 | 1.0 | standard |
| 3.73327 | 0.666602 | standard |
| 2.02567 | 1.0 | standard |
| 3.73327 | 0.666971 | standard |
| 2.02567 | 1.0 | standard |
| 3.73327 | 0.664841 | standard |
| 2.02567 | 1.0 | standard |
| 3.73327 | 0.665797 | standard |
| 2.02567 | 1.0 | standard |
| 3.73327 | 0.666665 | standard |
| 2.02567 | 1.0 | standard |
| 3.73327 | 0.66341 | standard |
| 2.02567 | 1.0 | standard |
| 3.73327 | 0.666405 | standard |
| 2.02567 | 1.0 | standard |
| 3.73327 | 0.664385 | standard |
| 2.02567 | 1.0 | standard |
| 3.73327 | 0.665845 | standard |
| 2.02567 | 1.0 | standard |
| 3.73327 | 0.664003 | standard |
| 2.02567 | 1.0 | standard |
| 3.73327 | 0.665724 | standard |
| 2.02567 | 1.0 | standard |
| 3.73327 | 0.667206 | standard |
| 2.02567 | 1.0 | standard |
| 3.73327 | 0.666241 | standard |