Phosphonoacetic-acid
Simulation outputs:
|
Parameter | Value | |||||
| Field strength | 499.84(MHz) | ||||||
| RMSD of the fit | 0.01479 | ||||||
| Temperature | 298 K | ||||||
| pH | 7.4 | ||||||
| InChI | InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7) | ||||||
| Note 1 | 31P coupling | ||||||
| Note 2 | Non-hydrogen additional coupling; | ||||||
| Note 3 | spin name(s):"9,10", coupling of "20.504822" with "31P" | ||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| phosphonoacetic acid | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 9 | 10 | |
|---|---|---|
| 9 | 2.642 | -12.4 |
| 10 | 0 | 2.642 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.62141 | 1.0001 | standard |
| 2.66243 | 1.0001 | standard |
| 2.38561 | 1.0 | standard |
| 2.89823 | 1.0 | standard |
| 2.47104 | 1.0 | standard |
| 2.81279 | 1.0 | standard |
| 2.51376 | 1.0 | standard |
| 2.77008 | 1.0 | standard |
| 2.528 | 1.00002 | standard |
| 2.75584 | 1.00002 | standard |
| 2.53939 | 1.00001 | standard |
| 2.74444 | 1.00001 | standard |
| 2.59066 | 1.00001 | standard |
| 2.69318 | 1.00001 | standard |
| 2.60774 | 1.00018 | standard |
| 2.67609 | 1.00018 | standard |
| 2.61629 | 1.00027 | standard |
| 2.66755 | 1.00027 | standard |
| 2.62141 | 1.00017 | standard |
| 2.66242 | 1.00017 | standard |
| 2.62483 | 1.00027 | standard |
| 2.65901 | 1.00027 | standard |
| 2.62727 | 1.00053 | standard |
| 2.65657 | 1.00053 | standard |
| 2.62825 | 1.00017 | standard |
| 2.65559 | 1.00017 | standard |
| 2.6291 | 1.00027 | standard |
| 2.65474 | 1.00027 | standard |
| 2.63053 | 1.00017 | standard |
| 2.65331 | 1.00017 | standard |
| 2.63113 | 1.00032 | standard |
| 2.65271 | 1.00032 | standard |
| 2.63167 | 1.00128 | standard |
| 2.65217 | 1.00128 | standard |
| 2.6326 | 1.00001 | standard |
| 2.65124 | 1.00001 | standard |
| 2.63403 | 1.0038 | standard |
| 2.64981 | 1.0038 | standard |