Creatinine
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01304 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) | |
| pKa | 4.8 | |
| pKa | 9.2 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Creatinine | 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 | 3.034 | -12.5 | -12.5 | 0 | 0 |
| 10 | 0 | 3.034 | -12.5 | 0 | 0 |
| 11 | 0 | 0 | 3.034 | 0 | 0 |
| 12 | 0 | 0 | 0 | 4.042 | -19.22 |
| 13 | 0 | 0 | 0 | 0 | 4.042 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.034 | 1.0 | standard |
| 4.04203 | 0.665746 | standard |
| 3.034 | 1.0 | standard |
| 4.04203 | 0.666791 | standard |
| 3.034 | 1.0 | standard |
| 4.04203 | 0.666052 | standard |
| 3.034 | 1.0 | standard |
| 4.04203 | 0.666711 | standard |
| 3.034 | 1.0 | standard |
| 4.04203 | 0.666312 | standard |
| 3.034 | 1.0 | standard |
| 4.04203 | 0.666497 | standard |
| 3.034 | 1.0 | standard |
| 4.04203 | 0.666039 | standard |
| 3.034 | 1.0 | standard |
| 4.04203 | 0.664515 | standard |
| 3.034 | 1.0 | standard |
| 4.04203 | 0.666574 | standard |
| 3.034 | 1.0 | standard |
| 4.04203 | 0.665724 | standard |
| 3.034 | 1.0 | standard |
| 4.04203 | 0.667402 | standard |
| 3.034 | 1.0 | standard |
| 4.04203 | 0.665653 | standard |
| 3.034 | 1.0 | standard |
| 4.04203 | 0.665598 | standard |
| 3.034 | 1.0 | standard |
| 4.04203 | 0.666839 | standard |
| 3.034 | 1.0 | standard |
| 4.04203 | 0.666179 | standard |
| 3.034 | 1.0 | standard |
| 4.04203 | 0.665574 | standard |
| 3.034 | 1.0 | standard |
| 4.04203 | 0.666324 | standard |
| 3.034 | 1.0 | standard |
| 4.04203 | 0.665576 | standard |
| 3.034 | 1.0 | standard |
| 4.04203 | 0.666567 | standard |