Guanidineacetic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00229 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) | |
| pKa | 3.37StrongestAcidic(HMDB00128) | |
| pKa | 12.24StrongestBasic(HMDB00128) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Guanidineacetic acid | Solute | SaturatedmM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 9 | 10 | |
|---|---|---|
| 9 | 3.784 | -12.5 |
| 10 | 0 | 3.779 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.75626 | 0.0114507 | standard |
| 3.78137 | 1.0 | standard |
| 3.80649 | 0.0114507 | standard |
| 3.78137 | 1.0 | standard |
| 3.78137 | 1.0 | standard |
| 3.78137 | 1.0 | standard |
| 3.78142 | 1.00002 | standard |
| 3.78137 | 1.0 | standard |
| 3.78137 | 1.0 | standard |
| 3.78137 | 1.0 | standard |
| 3.78137 | 1.0 | standard |
| 3.75625 | 0.0114498 | standard |
| 3.78137 | 1.0 | standard |
| 3.80649 | 0.0114498 | standard |
| 3.76034 | 0.013847 | standard |
| 3.78137 | 1.0 | standard |
| 3.8024 | 0.013847 | standard |
| 3.76318 | 0.0172005 | standard |
| 3.78137 | 1.0 | standard |
| 3.79956 | 0.0172005 | standard |
| 3.76436 | 0.0189331 | standard |
| 3.78137 | 1.0 | standard |
| 3.79838 | 0.0189331 | standard |
| 3.76534 | 0.020766 | standard |
| 3.78137 | 1.0 | standard |
| 3.7974 | 0.020766 | standard |
| 3.76702 | 0.0265595 | standard |
| 3.78137 | 1.0 | standard |
| 3.79573 | 0.0265595 | standard |
| 3.76771 | 0.0291602 | standard |
| 3.78137 | 1.0 | standard |
| 3.79504 | 0.0291602 | standard |
| 3.7684 | 0.0320363 | standard |
| 3.78137 | 1.0 | standard |
| 3.79434 | 0.0320363 | standard |
| 3.76949 | 0.0417806 | standard |
| 3.78101 | 1.00067 | standard |
| 3.78173 | 1.00067 | standard |
| 3.79326 | 0.0417806 | standard |
| 3.77117 | 0.0603313 | standard |
| 3.78076 | 1.00021 | standard |
| 3.78198 | 1.0002 | standard |
| 3.79168 | 0.0601619 | standard |