Phosphonoacetic acid
Simulation outputs:
|
Parameter | Value | |||||
| Field strength | 499.84(MHz) | ||||||
| RMSD of the fit | 0.00472 | ||||||
| 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 | Oscar Li | ||||||
| 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 | 2.639 | -12.4 |
| 10 | 0 | 2.639 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.61808 | 1.00024 | standard |
| 2.65901 | 1.00024 | standard |
| 2.38283 | 1.0 | standard |
| 2.89426 | 1.0 | standard |
| 2.46807 | 1.0 | standard |
| 2.80902 | 1.0 | standard |
| 2.51069 | 1.0 | standard |
| 2.7664 | 1.0 | standard |
| 2.5249 | 1.0 | standard |
| 2.7522 | 1.0 | standard |
| 2.53626 | 1.00001 | standard |
| 2.74083 | 1.00001 | standard |
| 2.5874 | 1.00006 | standard |
| 2.68969 | 1.00006 | standard |
| 2.60445 | 1.00006 | standard |
| 2.67264 | 1.00006 | standard |
| 2.61298 | 1.00006 | standard |
| 2.66412 | 1.00006 | standard |
| 2.61809 | 1.00015 | standard |
| 2.659 | 1.00015 | standard |
| 2.6215 | 1.00006 | standard |
| 2.65559 | 1.00006 | standard |
| 2.62394 | 1.00049 | standard |
| 2.65316 | 1.00049 | standard |
| 2.62491 | 1.00136 | standard |
| 2.65219 | 1.00136 | standard |
| 2.62576 | 1.00006 | standard |
| 2.65133 | 1.00006 | standard |
| 2.62718 | 1.00136 | standard |
| 2.64991 | 1.00136 | standard |
| 2.62778 | 1.00174 | standard |
| 2.64931 | 1.00174 | standard |
| 2.62832 | 1.00015 | standard |
| 2.64878 | 1.00015 | standard |
| 2.62925 | 1.00072 | standard |
| 2.64785 | 1.00072 | standard |
| 2.63068 | 1.00169 | standard |
| 2.64642 | 1.00169 | standard |