Creatine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.13(MHz) | |
| RMSD of the fit | 0.00645 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) | |
| Note 1 | Oscar Li |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Creatine | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 10 | 11 | 12 | 13 | 14 | |
|---|---|---|---|---|---|
| 10 | 3.022 | 0 | -12.4 | 0 | 0 |
| 11 | 0 | 3.022 | 0 | 0 | 0 |
| 12 | 0 | 0 | 3.022 | 0 | 0 |
| 13 | 0 | 0 | 0 | 3.919 | -12.4 |
| 14 | 0 | 0 | 0 | 0 | 3.919 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.0223 | 1.0 | standard |
| 3.91904 | 0.665889 | standard |
| 3.0223 | 1.0 | standard |
| 3.91904 | 0.667104 | standard |
| 3.0223 | 1.0 | standard |
| 3.91904 | 0.666505 | standard |
| 3.0223 | 1.0 | standard |
| 3.91904 | 0.666219 | standard |
| 3.0223 | 1.0 | standard |
| 3.91904 | 0.666832 | standard |
| 3.0223 | 1.0 | standard |
| 3.91904 | 0.666416 | standard |
| 3.0223 | 1.0 | standard |
| 3.91904 | 0.666896 | standard |
| 3.0223 | 1.0 | standard |
| 3.91904 | 0.666995 | standard |
| 3.0223 | 1.0 | standard |
| 3.91904 | 0.664707 | standard |
| 3.0223 | 1.0 | standard |
| 3.91904 | 0.665292 | standard |
| 3.0223 | 1.0 | standard |
| 3.91904 | 0.666809 | standard |
| 3.0223 | 1.0 | standard |
| 3.91904 | 0.666366 | standard |
| 3.0223 | 1.0 | standard |
| 3.91904 | 0.666562 | standard |
| 3.0223 | 1.0 | standard |
| 3.91904 | 0.666211 | standard |
| 3.0223 | 1.0 | standard |
| 3.91904 | 0.667048 | standard |
| 3.0223 | 1.0 | standard |
| 3.91904 | 0.666218 | standard |
| 3.0223 | 1.0 | standard |
| 3.91904 | 0.666709 | standard |
| 3.0223 | 1.0 | standard |
| 3.91904 | 0.666804 | standard |
| 3.0223 | 1.0 | standard |
| 3.91904 | 0.66666 | standard |