4-Chlorophenylacetate
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01090 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11) | |
| Note 1 | 14,15?12,13 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Chlorophenylacetate | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | 17 | |
|---|---|---|---|---|---|---|
| 12 | 7.236 | 7.349 | 0 | 0 | 1.0 | 1.0 |
| 13 | 0 | 7.355 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 7.355 | 9.307 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.236 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 3.501 | -12.4 |
| 17 | 0 | 0 | 0 | 0 | 0 | 3.501 |
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 |
|---|---|---|
| 3.50119 | 1.00001 | standard |
| 7.22643 | 0.426554 | standard |
| 7.24451 | 0.585722 | standard |
| 7.34705 | 0.616586 | standard |
| 7.36341 | 0.422679 | standard |
| -0.921994 | 1.125e-06 | standard |
| 3.50117 | 0.63864 | standard |
| 7.09256 | 0.0502481 | standard |
| 7.30358 | 1.0 | standard |
| 7.49506 | 0.0551471 | standard |
| -0.984878 | 1.125e-06 | standard |
| 3.50119 | 0.861081 | standard |
| 7.12727 | 0.0966343 | standard |
| 7.14394 | 0.0957991 | standard |
| 7.27565 | 0.919439 | standard |
| 7.3166 | 1.0 | standard |
| 7.44269 | 0.108856 | standard |
| 7.46595 | 0.089959 | standard |
| 3.50121 | 0.979042 | standard |
| 7.15812 | 0.150844 | standard |
| 7.26981 | 0.911089 | standard |
| 7.32228 | 1.00001 | standard |
| 7.41748 | 0.162329 | standard |
| 7.4333 | 0.140521 | standard |
| 3.50119 | 1.0 | standard |
| 7.16838 | 0.174405 | standard |
| 7.26764 | 0.891569 | standard |
| 7.32445 | 0.979303 | standard |
| 7.40943 | 0.184292 | standard |
| 7.42265 | 0.162636 | standard |
| 3.50122 | 1.00001 | standard |
| 7.17632 | 0.193 | standard |
| 7.26572 | 0.858872 | standard |
| 7.32637 | 0.94423 | standard |
| 7.40321 | 0.201404 | standard |
| 7.41442 | 0.180563 | standard |
| 3.50121 | 1.00001 | standard |
| 7.20944 | 0.316191 | standard |
| 7.25439 | 0.700329 | standard |
| 7.33752 | 0.753486 | standard |
| 7.37706 | 0.313851 | standard |
| 3.50122 | 1.00004 | standard |
| 7.21927 | 0.371529 | standard |
| 7.24921 | 0.634044 | standard |
| 7.34251 | 0.67053 | standard |
| 7.36932 | 0.368289 | standard |
| 3.50122 | 1.00007 | standard |
| 7.22375 | 0.401743 | standard |
| 7.24634 | 0.599516 | standard |
| 7.34531 | 0.639063 | standard |
| 7.36561 | 0.40164 | standard |
| 3.50119 | 1.00001 | standard |
| 7.22643 | 0.426591 | standard |
| 7.24451 | 0.585729 | standard |
| 7.34705 | 0.616594 | standard |
| 7.36335 | 0.420743 | standard |
| 3.50122 | 1.00013 | standard |
| 7.22815 | 0.437925 | standard |
| 7.24315 | 0.575969 | standard |
| 7.3483 | 0.605474 | standard |
| 7.36204 | 0.442094 | standard |
| 3.50122 | 1.00015 | standard |
| 7.2293 | 0.448393 | standard |
| 7.24219 | 0.573045 | standard |
| 7.34914 | 0.589153 | standard |
| 7.36096 | 0.460672 | standard |
| 3.50122 | 1.00028 | standard |
| 7.22978 | 0.438126 | standard |
| 7.24182 | 0.546672 | standard |
| 7.34949 | 0.5706 | standard |
| 7.36049 | 0.437023 | standard |
| 3.50122 | 1.00021 | standard |
| 7.23017 | 0.452905 | standard |
| 7.24151 | 0.561656 | standard |
| 7.34984 | 0.586726 | standard |
| 7.3602 | 0.466608 | standard |
| 3.50122 | 1.00038 | standard |
| 7.23094 | 0.457971 | standard |
| 7.24094 | 0.543982 | standard |
| 7.35039 | 0.566243 | standard |
| 7.35954 | 0.454894 | standard |
| 3.50122 | 1.00029 | standard |
| 7.23122 | 0.466736 | standard |
| 7.24065 | 0.558422 | standard |
| 7.35059 | 0.565972 | standard |
| 7.35932 | 0.473309 | standard |
| 3.50117 | 1.0 | standard |
| 7.23143 | 0.455479 | standard |
| 7.24046 | 0.541629 | standard |
| 7.35084 | 0.564346 | standard |
| 7.35909 | 0.47486 | standard |
| 3.50122 | 1.00058 | standard |
| 7.2319 | 0.464782 | standard |
| 7.24007 | 0.53879 | standard |
| 7.35119 | 0.563233 | standard |
| 7.35866 | 0.457901 | standard |
| 3.50122 | 1.00118 | standard |
| 7.23257 | 0.451792 | standard |
| 7.2395 | 0.513167 | standard |
| 7.35173 | 0.535834 | standard |
| 7.3581 | 0.459532 | standard |