4-Chlorophenol
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00627 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H | |
| Note 1 | 11,12?9,10 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Chlorophenol | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 11 | 9 | 10 | 12 | |
|---|---|---|---|---|
| 11 | 6.859 | 7.966 | 0 | 3.066 |
| 9 | 0 | 7.269 | 3.066 | 0 |
| 10 | 0 | 0 | 7.269 | 9.575 |
| 12 | 0 | 0 | 0 | 6.859 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.85013 | 0.919682 | standard |
| 6.86762 | 1.00021 | standard |
| 7.26027 | 1.0003 | standard |
| 7.27775 | 0.91959 | standard |
| -0.997475 | 2.0125e-05 | standard |
| 6.71972 | 0.331609 | standard |
| 6.77888 | 0.199765 | standard |
| 6.9433 | 1.0 | standard |
| 7.18462 | 0.999569 | standard |
| 7.34902 | 0.199765 | standard |
| 7.40817 | 0.331706 | standard |
| -0.988945 | 1.0125e-05 | standard |
| 6.77257 | 0.490636 | standard |
| 6.80801 | 0.258051 | standard |
| 6.91993 | 0.999808 | standard |
| 7.20801 | 1.00001 | standard |
| 7.31987 | 0.258067 | standard |
| 7.35532 | 0.490638 | standard |
| -0.968116 | 6.125e-06 | standard |
| 6.79678 | 0.589447 | standard |
| 6.82167 | 0.29698 | standard |
| 6.90671 | 0.999953 | standard |
| 7.2212 | 1.00001 | standard |
| 7.30622 | 0.296988 | standard |
| 7.33111 | 0.589451 | standard |
| -0.978927 | 5.125e-06 | standard |
| 6.8045 | 0.62393 | standard |
| 6.826 | 0.311575 | standard |
| 6.90205 | 1.0 | standard |
| 7.22584 | 1.0 | standard |
| 7.30187 | 0.311461 | standard |
| 7.32341 | 0.623812 | standard |
| -0.936773 | 4.125e-06 | standard |
| 6.81051 | 0.658655 | standard |
| 6.82892 | 0.326403 | standard |
| 6.89824 | 1.00001 | standard |
| 7.22965 | 1.00001 | standard |
| 7.29897 | 0.326403 | standard |
| 7.31737 | 0.658653 | standard |
| -0.546673 | 1.125e-06 | standard |
| 6.83601 | 0.812013 | standard |
| 6.87978 | 1.00003 | standard |
| 7.24811 | 1.00003 | standard |
| 7.29188 | 0.812013 | standard |
| 6.84399 | 0.870106 | standard |
| 6.87311 | 1.0 | standard |
| 6.88551 | 0.144158 | standard |
| 7.24258 | 0.145143 | standard |
| 7.2548 | 0.999666 | standard |
| 7.28392 | 0.869593 | standard |
| 6.84783 | 0.902828 | standard |
| 6.86969 | 1.00028 | standard |
| 6.87892 | 0.144061 | standard |
| 7.24895 | 0.143716 | standard |
| 7.25821 | 0.99986 | standard |
| 7.28007 | 0.902149 | standard |
| 6.85013 | 0.919705 | standard |
| 6.86762 | 1.0003 | standard |
| 7.26027 | 1.0003 | standard |
| 7.27775 | 0.919705 | standard |
| 6.84552 | 0.13063 | standard |
| 6.85167 | 0.942976 | standard |
| 6.86624 | 1.00028 | standard |
| 6.87241 | 0.143128 | standard |
| 7.26165 | 1.0003 | standard |
| 7.27627 | 0.939679 | standard |
| 6.84755 | 0.132326 | standard |
| 6.85275 | 0.949754 | standard |
| 6.8652 | 1.00019 | standard |
| 6.87058 | 0.141745 | standard |
| 7.26269 | 1.00024 | standard |
| 7.27518 | 0.94537 | standard |
| 6.85315 | 0.959379 | standard |
| 6.8648 | 1.00016 | standard |
| 6.86983 | 0.143069 | standard |
| 7.26308 | 1.00033 | standard |
| 7.27474 | 0.959385 | standard |
| 6.85354 | 0.976312 | standard |
| 6.86446 | 1.00013 | standard |
| 6.8692 | 0.144334 | standard |
| 7.25889 | 0.147612 | standard |
| 7.26343 | 1.00027 | standard |
| 7.27434 | 0.976317 | standard |
| 6.85414 | 0.977715 | standard |
| 6.8639 | 1.00015 | standard |
| 6.86801 | 0.145588 | standard |
| 7.25986 | 0.144707 | standard |
| 7.26402 | 0.997777 | standard |
| 7.27375 | 0.977794 | standard |
| 6.85443 | 0.986811 | standard |
| 6.86362 | 1.00074 | standard |
| 6.86757 | 0.144455 | standard |
| 7.26032 | 0.144451 | standard |
| 7.26427 | 1.00071 | standard |
| 7.27345 | 0.986844 | standard |
| 6.85463 | 0.989659 | standard |
| 6.86342 | 1.00087 | standard |
| 7.26088 | 0.147525 | standard |
| 7.26447 | 0.997711 | standard |
| 7.27326 | 0.992805 | standard |
| 6.85502 | 0.99047 | standard |
| 6.86302 | 1.00114 | standard |
| 6.86642 | 0.144452 | standard |
| 7.26146 | 0.144447 | standard |
| 7.26486 | 1.00113 | standard |
| 7.27286 | 0.990095 | standard |
| 6.85572 | 1.00143 | standard |
| 6.86243 | 1.00178 | standard |
| 6.86524 | 0.145274 | standard |
| 7.26264 | 0.144975 | standard |
| 7.26545 | 0.997635 | standard |
| 7.27217 | 1.00144 | standard |
| 7.27513 | 0.134045 | standard |