1-2-4-Trichlorobenzene
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01726 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H | |
| Note 1 | CHCl3 7.2623 | |
| Note 2 | H2O?? 1.5595 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1,2,4-Trichlorobenzene | Solute | 100mM |
| CDCl3 | Solvent | 100% |
| TMS | Reference | 0.05mM |
Spin System Matrix
| 10 | 11 | 12 | |
|---|---|---|---|
| 10 | 7.195 | 8.798 | 2.123 |
| 11 | 0 | 7.377 | 0 |
| 12 | 0 | 0 | 7.468 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.18328 | 0.437122 | standard |
| 7.18752 | 0.438006 | standard |
| 7.20093 | 0.530602 | standard |
| 7.20507 | 0.530091 | standard |
| 7.36864 | 1.0 | standard |
| 7.3863 | 0.825968 | standard |
| 7.46556 | 0.960001 | standard |
| 7.4698 | 0.959977 | standard |
| -0.931516 | 8.125e-06 | standard |
| 7.0099 | 0.0803811 | standard |
| 7.04888 | 0.0817041 | standard |
| 7.23281 | 0.531469 | standard |
| 7.272 | 0.7665 | standard |
| 7.32031 | 1.0 | standard |
| 7.44833 | 0.680424 | standard |
| 7.48377 | 0.554534 | standard |
| 7.54517 | 0.176341 | standard |
| -0.937269 | 4.125e-06 | standard |
| 7.07906 | 0.128394 | standard |
| 7.11308 | 0.11904 | standard |
| 7.22257 | 0.403802 | standard |
| 7.23705 | 0.313951 | standard |
| 7.25641 | 0.648537 | standard |
| 7.32993 | 1.00001 | standard |
| 7.4536 | 0.772053 | standard |
| 7.46955 | 0.571334 | standard |
| 7.48847 | 0.552782 | standard |
| -0.702594 | 2.125e-06 | standard |
| 7.11157 | 0.168199 | standard |
| 7.13637 | 0.183637 | standard |
| 7.22108 | 0.486049 | standard |
| 7.2458 | 0.600265 | standard |
| 7.33753 | 1.00001 | standard |
| 7.45551 | 0.860093 | standard |
| 7.48094 | 0.644007 | standard |
| -0.85673 | 2.125e-06 | standard |
| 7.12207 | 0.187599 | standard |
| 7.14422 | 0.20538 | standard |
| 7.21947 | 0.491836 | standard |
| 7.24172 | 0.587186 | standard |
| 7.34052 | 1.00006 | standard |
| 7.4381 | 0.436625 | standard |
| 7.45711 | 0.799989 | standard |
| 7.47938 | 0.668622 | standard |
| -0.272423 | 1.125e-06 | standard |
| 7.13019 | 0.204997 | standard |
| 7.15038 | 0.224208 | standard |
| 7.21797 | 0.494785 | standard |
| 7.23815 | 0.578543 | standard |
| 7.34318 | 1.00003 | standard |
| 7.4309 | 0.431833 | standard |
| 7.45805 | 0.799564 | standard |
| 7.47818 | 0.690402 | standard |
| 7.16476 | 0.320249 | standard |
| 7.1751 | 0.341082 | standard |
| 7.20869 | 0.508513 | standard |
| 7.21914 | 0.548203 | standard |
| 7.35768 | 1.00036 | standard |
| 7.40167 | 0.624459 | standard |
| 7.46256 | 0.885503 | standard |
| 7.47295 | 0.824579 | standard |
| 7.17526 | 0.376919 | standard |
| 7.18225 | 0.394592 | standard |
| 7.20461 | 0.516219 | standard |
| 7.21161 | 0.541288 | standard |
| 7.36359 | 1.0 | standard |
| 7.39289 | 0.72784 | standard |
| 7.46418 | 0.930504 | standard |
| 7.47118 | 0.888184 | standard |
| 7.18031 | 0.417675 | standard |
| 7.18553 | 0.418037 | standard |
| 7.20233 | 0.520689 | standard |
| 7.20755 | 0.538735 | standard |
| 7.36676 | 1.0 | standard |
| 7.38868 | 0.788258 | standard |
| 7.46507 | 0.95017 | standard |
| 7.47029 | 0.932613 | standard |
| 7.18328 | 0.437153 | standard |
| 7.18752 | 0.43806 | standard |
| 7.20083 | 0.52938 | standard |
| 7.20507 | 0.528819 | standard |
| 7.36864 | 1.0 | standard |
| 7.3863 | 0.826017 | standard |
| 7.46556 | 0.959999 | standard |
| 7.4698 | 0.959975 | standard |
| 7.18526 | 0.452157 | standard |
| 7.18871 | 0.453265 | standard |
| 7.19994 | 0.530791 | standard |
| 7.20339 | 0.529959 | standard |
| 7.37003 | 1.0 | standard |
| 7.38471 | 0.852656 | standard |
| 7.46591 | 0.971749 | standard |
| 7.46941 | 0.974927 | standard |
| 7.18665 | 0.462451 | standard |
| 7.1896 | 0.463756 | standard |
| 7.19914 | 0.529252 | standard |
| 7.2022 | 0.52814 | standard |
| 7.37102 | 1.0 | standard |
| 7.38352 | 0.872252 | standard |
| 7.46615 | 0.983372 | standard |
| 7.46921 | 0.983364 | standard |
| 7.18714 | 0.465003 | standard |
| 7.19 | 0.466443 | standard |
| 7.19885 | 0.529227 | standard |
| 7.2017 | 0.528021 | standard |
| 7.37142 | 1.0 | standard |
| 7.38313 | 0.880213 | standard |
| 7.46625 | 0.987358 | standard |
| 7.46911 | 0.987351 | standard |
| 7.18764 | 0.469 | standard |
| 7.1903 | 0.470454 | standard |
| 7.19865 | 0.529598 | standard |
| 7.20131 | 0.528358 | standard |
| 7.37172 | 1.0 | standard |
| 7.38273 | 0.887241 | standard |
| 7.46635 | 0.991746 | standard |
| 7.46901 | 0.99174 | standard |
| 7.18843 | 0.475201 | standard |
| 7.1908 | 0.476729 | standard |
| 7.19825 | 0.531911 | standard |
| 7.20052 | 0.530634 | standard |
| 7.37231 | 1.0 | standard |
| 7.38203 | 0.899104 | standard |
| 7.46645 | 0.997939 | standard |
| 7.46882 | 0.997934 | standard |
| 7.18873 | 0.476566 | standard |
| 7.191 | 0.478137 | standard |
| 7.19805 | 0.530591 | standard |
| 7.20022 | 0.529267 | standard |
| 7.37251 | 0.998389 | standard |
| 7.38184 | 0.902673 | standard |
| 7.46655 | 1.00016 | standard |
| 7.46877 | 0.991715 | standard |
| 7.18902 | 0.476674 | standard |
| 7.19119 | 0.478283 | standard |
| 7.19785 | 0.525813 | standard |
| 7.20002 | 0.524377 | standard |
| 7.37281 | 0.994384 | standard |
| 7.38154 | 0.903604 | standard |
| 7.46665 | 1.00018 | standard |
| 7.46872 | 1.00017 | standard |
| 7.18962 | 0.482303 | standard |
| 7.19149 | 0.483879 | standard |
| 7.19755 | 0.524779 | standard |
| 7.19953 | 0.523278 | standard |
| 7.37311 | 0.992214 | standard |
| 7.38114 | 0.909492 | standard |
| 7.4667 | 0.988699 | standard |
| 7.46862 | 1.00016 | standard |
| 7.19041 | 0.484406 | standard |
| 7.19199 | 0.486007 | standard |
| 7.19716 | 0.522761 | standard |
| 7.19873 | 0.521286 | standard |
| 7.3737 | 0.982836 | standard |
| 7.38055 | 0.913027 | standard |
| 7.46684 | 1.00019 | standard |
| 7.46842 | 1.00019 | standard |