4-Chlorobenzoic-acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01736 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10) | |
| Note 1 | 11,12?13,14 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Chlorobenzoic acid | Solute | SaturatedmM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 13 | 11 | 12 | 14 | |
|---|---|---|---|---|
| 13 | 7.809 | 8.415 | 0 | 2.0 |
| 11 | 0 | 7.46 | 2.0 | 0 |
| 12 | 0 | 0 | 7.46 | 8.583 |
| 14 | 0 | 0 | 0 | 7.809 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.45183 | 0.909494 | standard |
| 7.46866 | 1.00029 | standard |
| 7.80043 | 0.998474 | standard |
| 7.8173 | 0.909807 | standard |
| -0.98954 | 3.7125e-05 | standard |
| 7.32269 | 0.312782 | standard |
| 7.53854 | 0.999799 | standard |
| 7.73057 | 1.0 | standard |
| 7.94643 | 0.312688 | standard |
| -0.998764 | 1.9125e-05 | standard |
| 7.37543 | 0.461696 | standard |
| 7.5178 | 1.0 | standard |
| 7.75128 | 0.999631 | standard |
| 7.89366 | 0.46165 | standard |
| -0.948378 | 1.1125e-05 | standard |
| 7.39942 | 0.558015 | standard |
| 7.50566 | 1.00001 | standard |
| 7.76342 | 0.999675 | standard |
| 7.86965 | 0.558007 | standard |
| -0.945997 | 9.125e-06 | standard |
| 7.40701 | 0.59877 | standard |
| 7.50134 | 0.99954 | standard |
| 7.76779 | 1.0 | standard |
| 7.86203 | 0.599059 | standard |
| -0.879642 | 7.125e-06 | standard |
| 7.41297 | 0.630271 | standard |
| 7.49771 | 1.00001 | standard |
| 7.77133 | 0.999602 | standard |
| 7.85614 | 0.629893 | standard |
| -0.733441 | 2.125e-06 | standard |
| 7.438 | 0.793375 | standard |
| 7.48029 | 1.00005 | standard |
| 7.7888 | 0.999499 | standard |
| 7.83102 | 0.79427 | standard |
| -0.485674 | 1.125e-06 | standard |
| 7.44582 | 0.857173 | standard |
| 7.47393 | 0.999099 | standard |
| 7.79514 | 1.0 | standard |
| 7.82331 | 0.855547 | standard |
| -0.93231 | 1.125e-06 | standard |
| 7.44956 | 0.888706 | standard |
| 7.47063 | 1.00007 | standard |
| 7.79839 | 0.997992 | standard |
| 7.81957 | 0.886533 | standard |
| 7.45183 | 0.909522 | standard |
| 7.46866 | 1.0003 | standard |
| 7.80046 | 0.999874 | standard |
| 7.8173 | 0.909881 | standard |
| 7.4533 | 0.92497 | standard |
| 7.46728 | 1.00044 | standard |
| 7.80174 | 1.00071 | standard |
| 7.81582 | 0.92472 | standard |
| 7.45428 | 0.931339 | standard |
| 7.4664 | 0.996576 | standard |
| 7.80273 | 1.00085 | standard |
| 7.81474 | 0.934841 | standard |
| 7.45468 | 0.939814 | standard |
| 7.46601 | 1.0005 | standard |
| 7.80312 | 1.00079 | standard |
| 7.81435 | 0.939536 | standard |
| 7.45507 | 0.938784 | standard |
| 7.46561 | 1.00091 | standard |
| 7.80341 | 0.996546 | standard |
| 7.81405 | 0.939193 | standard |
| 7.45566 | 0.978763 | standard |
| 7.46502 | 1.00088 | standard |
| 7.804 | 0.99634 | standard |
| 7.81336 | 0.983414 | standard |
| 7.45596 | 0.984182 | standard |
| 7.46482 | 1.00077 | standard |
| 7.8043 | 1.00089 | standard |
| 7.81317 | 0.978629 | standard |
| 7.45616 | 0.984008 | standard |
| 7.46463 | 1.00071 | standard |
| 7.8045 | 0.999818 | standard |
| 7.81297 | 0.984789 | standard |
| 7.45655 | 0.986428 | standard |
| 7.46423 | 1.00084 | standard |
| 7.80489 | 1.00002 | standard |
| 7.81258 | 0.980182 | standard |
| 7.45714 | 0.999196 | standard |
| 7.46364 | 1.00027 | standard |
| 7.80549 | 1.00084 | standard |
| 7.81188 | 0.99976 | standard |