Phosphonoacetic acid
Simulation outputs:
|
Parameter | Value | |||||
| Field strength | 499.84(MHz) | ||||||
| RMSD of the fit | 0.00679 | ||||||
| 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 | 2.64 | -12.4 |
| 10 | 0 | 2.64 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.61993 | 1.00032 | standard |
| 2.66074 | 1.00032 | standard |
| 2.38537 | 1.0 | standard |
| 2.8953 | 1.0 | standard |
| 2.47036 | 1.0 | standard |
| 2.81031 | 1.0 | standard |
| 2.51285 | 1.00001 | standard |
| 2.76781 | 1.00001 | standard |
| 2.52701 | 1.00003 | standard |
| 2.75365 | 1.00003 | standard |
| 2.53835 | 1.00001 | standard |
| 2.74232 | 1.00001 | standard |
| 2.58934 | 1.00001 | standard |
| 2.69133 | 1.00001 | standard |
| 2.60634 | 1.00009 | standard |
| 2.67433 | 1.00009 | standard |
| 2.61484 | 1.00001 | standard |
| 2.66583 | 1.00001 | standard |
| 2.61994 | 1.00048 | standard |
| 2.66073 | 1.00048 | standard |
| 2.62334 | 1.00075 | standard |
| 2.65733 | 1.00075 | standard |
| 2.62576 | 1.00009 | standard |
| 2.6549 | 1.00009 | standard |
| 2.62673 | 1.00008 | standard |
| 2.65393 | 1.00008 | standard |
| 2.62758 | 1.00214 | standard |
| 2.65308 | 1.00214 | standard |
| 2.629 | 1.00073 | standard |
| 2.65166 | 1.00073 | standard |
| 2.6296 | 1.00073 | standard |
| 2.65107 | 1.00073 | standard |
| 2.63013 | 1.00046 | standard |
| 2.65053 | 1.00046 | standard |
| 2.63106 | 1.00401 | standard |
| 2.6496 | 1.00401 | standard |
| 2.63249 | 1.00021 | standard |
| 2.64818 | 1.00021 | standard |