Creatine
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00831 | |
| 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) | |
| pKa | 2.63 | |
| pKa | 14.3(amine) | |
| Note 1 | None |
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 | 3.024 | -12.5 | -12.5 | 0 | 0 |
| 11 | 0 | 3.024 | -12.5 | 0 | 0 |
| 12 | 0 | 0 | 3.024 | 0 | 0 |
| 13 | 0 | 0 | 0 | 3.917 | -12.4 |
| 14 | 0 | 0 | 0 | 0 | 3.924 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.02399 | 1.0 | standard |
| 3.92018 | 0.596614 | standard |
| 3.02399 | 1.0 | standard |
| 3.92018 | 0.666361 | standard |
| 3.02399 | 1.0 | standard |
| 3.92018 | 0.665157 | standard |
| 3.02399 | 1.0 | standard |
| 3.92018 | 0.666413 | standard |
| 3.02399 | 1.0 | standard |
| 3.92018 | 0.663267 | standard |
| 3.02399 | 1.0 | standard |
| 3.92018 | 0.664964 | standard |
| 3.02399 | 1.0 | standard |
| 3.92018 | 0.663874 | standard |
| 3.02399 | 1.0 | standard |
| 3.92018 | 0.653881 | standard |
| 3.02399 | 1.0 | standard |
| 3.92018 | 0.635021 | standard |
| 3.02399 | 1.0 | standard |
| 3.92018 | 0.595731 | standard |
| 3.02399 | 1.0 | standard |
| 3.89902 | 0.0102976 | standard |
| 3.92018 | 0.536767 | standard |
| 3.94134 | 0.0103216 | standard |
| 3.02399 | 1.0 | standard |
| 3.90189 | 0.0122892 | standard |
| 3.91988 | 0.463615 | standard |
| 3.92049 | 0.463615 | standard |
| 3.93847 | 0.0129352 | standard |
| 3.02399 | 1.0 | standard |
| 3.90298 | 0.0131061 | standard |
| 3.91979 | 0.447134 | standard |
| 3.92058 | 0.447136 | standard |
| 3.93738 | 0.014394 | standard |
| 3.02399 | 1.0 | standard |
| 3.90397 | 0.0149299 | standard |
| 3.91957 | 0.409487 | standard |
| 3.9208 | 0.409516 | standard |
| 3.93639 | 0.0156479 | standard |
| 3.02399 | 1.0 | standard |
| 3.90566 | 0.0189336 | standard |
| 3.91953 | 0.388736 | standard |
| 3.92084 | 0.388541 | standard |
| 3.93471 | 0.0189317 | standard |
| 3.02399 | 1.0 | standard |
| 3.90635 | 0.0204836 | standard |
| 3.91939 | 0.367857 | standard |
| 3.92098 | 0.367256 | standard |
| 3.93402 | 0.0205396 | standard |
| 3.02399 | 1.0 | standard |
| 3.90695 | 0.0222145 | standard |
| 3.91938 | 0.362272 | standard |
| 3.92098 | 0.362247 | standard |
| 3.93342 | 0.0221715 | standard |
| 3.02399 | 1.0 | standard |
| 3.90794 | 0.0248564 | standard |
| 3.91926 | 0.342604 | standard |
| 3.9211 | 0.341368 | standard |
| 3.93243 | 0.0255084 | standard |
| 3.02399 | 1.0 | standard |
| 3.90952 | 0.0323423 | standard |
| 3.91915 | 0.321652 | standard |
| 3.92122 | 0.322253 | standard |
| 3.93075 | 0.0323913 | standard |