2-(3-Chloro-4-fluorophenyl)-2,3-dihydroisothiazol-3-one
Simulation outputs:
|
Parameter | Value | |||||||
| Field strength | 600.01(MHz) | ||||||||
| RMSD of the fit | 0.01903 | ||||||||
| Temperature | 298 K | ||||||||
| pH | 7.4 | ||||||||
| InChI | InChI=1S/C9H5ClFNOS/c10-7-5-6(1-2-8(7)11)12-9(13)3-4-14-12/h1-5H | ||||||||
| Note 1 | 17?18 | ||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(3-Chloro-4-fluorophenyl)-2,3-dihydroisothiazol-3-one | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | |
|---|---|---|---|---|---|
| 15 | 7.472 | 8.844 | 0 | 0 | 3.063 |
| 16 | 0 | 7.408 | 0 | 0 | 0 |
| 17 | 0 | 0 | 6.382 | 7.027 | 0 |
| 18 | 0 | 0 | 0 | 8.672 | 0 |
| 19 | 0 | 0 | 0 | 0 | 7.707 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.37669 | 1.00001 | standard |
| 6.38838 | 1.00001 | standard |
| 7.39206 | 0.395923 | standard |
| 7.40686 | 0.891515 | standard |
| 7.42163 | 0.512549 | standard |
| 7.45964 | 0.314157 | standard |
| 7.46506 | 0.405496 | standard |
| 7.46613 | 0.405113 | standard |
| 7.47185 | 0.372239 | standard |
| 7.47368 | 0.335373 | standard |
| 7.47962 | 0.328309 | standard |
| 7.48635 | 0.220454 | standard |
| 7.69854 | 0.553817 | standard |
| 7.70346 | 0.568549 | standard |
| 7.71002 | 0.577114 | standard |
| 7.71496 | 0.543054 | standard |
| 8.6666 | 1.00001 | standard |
| 8.6783 | 1.00001 | standard |
| 6.29136 | 0.863628 | standard |
| 6.46688 | 0.999938 | standard |
| 7.12162 | 0.0599671 | standard |
| 7.35718 | 0.851124 | standard |
| 7.47582 | 0.625936 | standard |
| 7.52466 | 0.970894 | standard |
| 7.58016 | 0.797542 | standard |
| 7.62545 | 0.726891 | standard |
| 7.75923 | 0.521616 | standard |
| 7.79877 | 0.419028 | standard |
| 7.84127 | 0.247589 | standard |
| 8.588 | 1.0 | standard |
| 8.76362 | 0.863655 | standard |
| 6.32248 | 0.907156 | standard |
| 6.43952 | 0.999959 | standard |
| 7.21602 | 0.0870721 | standard |
| 7.36445 | 0.708139 | standard |
| 7.3897 | 0.807276 | standard |
| 7.42543 | 0.545526 | standard |
| 7.46596 | 0.662019 | standard |
| 7.50051 | 0.915842 | standard |
| 7.56999 | 0.252659 | standard |
| 7.6453 | 0.616616 | standard |
| 7.75597 | 0.473674 | standard |
| 8.61546 | 1.00001 | standard |
| 8.7325 | 0.907189 | standard |
| -0.997872 | 0.00661213 | standard |
| 6.33774 | 0.933029 | standard |
| 6.42555 | 0.999939 | standard |
| 7.26604 | 0.120294 | standard |
| 7.37836 | 0.757033 | standard |
| 7.40563 | 0.74901 | standard |
| 7.43813 | 0.544831 | standard |
| 7.46043 | 0.673126 | standard |
| 7.48803 | 0.887911 | standard |
| 7.54187 | 0.215824 | standard |
| 7.59996 | 0.157623 | standard |
| 7.65472 | 0.514035 | standard |
| 7.67484 | 0.500884 | standard |
| 7.73802 | 0.504027 | standard |
| 7.76263 | 0.446498 | standard |
| 8.62943 | 1.00001 | standard |
| 8.71714 | 0.933093 | standard |
| -0.967719 | 0.0117681 | standard |
| 6.34279 | 0.944558 | standard |
| 6.42089 | 0.999938 | standard |
| 7.28287 | 0.136528 | standard |
| 7.38389 | 0.753582 | standard |
| 7.41045 | 0.704049 | standard |
| 7.45876 | 0.673408 | standard |
| 7.48287 | 0.848635 | standard |
| 7.5342 | 0.209235 | standard |
| 7.58353 | 0.13631 | standard |
| 7.65878 | 0.526804 | standard |
| 7.67991 | 0.51082 | standard |
| 7.73385 | 0.521388 | standard |
| 7.75761 | 0.466655 | standard |
| 8.63409 | 1.00001 | standard |
| 8.71209 | 0.944625 | standard |
| -0.971389 | 0.0151271 | standard |
| 6.34686 | 0.949555 | standard |
| 6.41712 | 0.999988 | standard |
| 7.29647 | 0.153842 | standard |
| 7.38748 | 0.732842 | standard |
| 7.41483 | 0.641786 | standard |
| 7.47722 | 0.777013 | standard |
| 7.52738 | 0.20889 | standard |
| 7.57132 | 0.132449 | standard |
| 7.66255 | 0.533777 | standard |
| 7.68351 | 0.514917 | standard |
| 7.73059 | 0.533394 | standard |
| 7.75316 | 0.477115 | standard |
| 8.63786 | 1.00001 | standard |
| 8.70813 | 0.949571 | standard |
| -0.87984 | 0.0144351 | standard |
| 6.36479 | 1.0 | standard |
| 6.39988 | 1.00001 | standard |
| 7.35635 | 0.264485 | standard |
| 7.40083 | 0.768149 | standard |
| 7.44453 | 0.782863 | standard |
| 7.47411 | 0.400309 | standard |
| 7.49743 | 0.242909 | standard |
| 7.51879 | 0.152973 | standard |
| 7.54316 | 0.0268131 | standard |
| 7.68298 | 0.559308 | standard |
| 7.69643 | 0.55115 | standard |
| 7.71739 | 0.573831 | standard |
| 7.73098 | 0.524701 | standard |
| 8.65501 | 0.999906 | standard |
| 8.69019 | 0.999899 | standard |
| 6.37074 | 1.0 | standard |
| 6.39413 | 1.00001 | standard |
| 7.37484 | 0.314035 | standard |
| 7.40447 | 0.818141 | standard |
| 7.43404 | 0.551953 | standard |
| 7.4488 | 0.367872 | standard |
| 7.45883 | 0.407409 | standard |
| 7.46198 | 0.401369 | standard |
| 7.47253 | 0.366728 | standard |
| 7.48822 | 0.269508 | standard |
| 7.5021 | 0.172418 | standard |
| 7.51638 | 0.0133205 | standard |
| 7.69057 | 0.555141 | standard |
| 7.70007 | 0.55721 | standard |
| 7.71353 | 0.574177 | standard |
| 7.72309 | 0.530586 | standard |
| 8.66085 | 1.00001 | standard |
| 8.68424 | 1.00001 | standard |
| 6.37371 | 1.00001 | standard |
| 6.39126 | 1.00001 | standard |
| 7.38367 | 0.352048 | standard |
| 7.40587 | 0.850869 | standard |
| 7.42801 | 0.52028 | standard |
| 7.45409 | 0.33171 | standard |
| 7.46188 | 0.403244 | standard |
| 7.4639 | 0.400882 | standard |
| 7.47212 | 0.36617 | standard |
| 7.48373 | 0.295265 | standard |
| 7.49402 | 0.19398 | standard |
| 7.50365 | 0.0153301 | standard |
| 7.6945 | 0.553721 | standard |
| 7.70185 | 0.562751 | standard |
| 7.71172 | 0.575018 | standard |
| 7.7191 | 0.535811 | standard |
| 8.66373 | 1.00001 | standard |
| 8.68127 | 1.00001 | standard |
| 6.3755 | 1.00001 | standard |
| 6.38947 | 1.00001 | standard |
| 7.38873 | 0.377483 | standard |
| 7.40649 | 0.874604 | standard |
| 7.4242 | 0.515413 | standard |
| 7.45738 | 0.32163 | standard |
| 7.46364 | 0.400084 | standard |
| 7.46525 | 0.398896 | standard |
| 7.47185 | 0.365079 | standard |
| 7.47437 | 0.320361 | standard |
| 7.48132 | 0.314729 | standard |
| 7.48946 | 0.209356 | standard |
| 7.4964 | 0.017483 | standard |
| 7.6969 | 0.554147 | standard |
| 7.70285 | 0.565741 | standard |
| 7.71068 | 0.576523 | standard |
| 7.71665 | 0.53884 | standard |
| 8.66541 | 0.999737 | standard |
| 8.67949 | 0.999737 | standard |
| 6.37669 | 1.00001 | standard |
| 6.38838 | 1.00001 | standard |
| 7.39206 | 0.395922 | standard |
| 7.40686 | 0.891507 | standard |
| 7.42163 | 0.512549 | standard |
| 7.45964 | 0.314159 | standard |
| 7.46506 | 0.40549 | standard |
| 7.46613 | 0.405106 | standard |
| 7.47185 | 0.372247 | standard |
| 7.47368 | 0.335383 | standard |
| 7.47962 | 0.328305 | standard |
| 7.48635 | 0.220453 | standard |
| 7.69854 | 0.553818 | standard |
| 7.70346 | 0.568549 | standard |
| 7.71003 | 0.577114 | standard |
| 7.71496 | 0.543055 | standard |
| 8.6666 | 1.00001 | standard |
| 8.6783 | 1.00001 | standard |
| 6.37748 | 1.00001 | standard |
| 6.38749 | 1.00001 | standard |
| 7.39441 | 0.409472 | standard |
| 7.40708 | 0.903343 | standard |
| 7.41973 | 0.511247 | standard |
| 7.4613 | 0.31314 | standard |
| 7.46607 | 0.407785 | standard |
| 7.46689 | 0.409671 | standard |
| 7.47183 | 0.373331 | standard |
| 7.47342 | 0.342251 | standard |
| 7.47854 | 0.339703 | standard |
| 7.48425 | 0.227891 | standard |
| 7.6997 | 0.554325 | standard |
| 7.70394 | 0.578593 | standard |
| 7.70955 | 0.579202 | standard |
| 7.71379 | 0.553726 | standard |
| 8.66749 | 1.00001 | standard |
| 8.6775 | 1.00001 | standard |
| 6.37778 | 0.999603 | standard |
| 6.38719 | 0.999603 | standard |
| 7.39533 | 0.415012 | standard |
| 7.40718 | 0.909559 | standard |
| 7.41901 | 0.510568 | standard |
| 7.462 | 0.31182 | standard |
| 7.46644 | 0.406824 | standard |
| 7.46722 | 0.408801 | standard |
| 7.47181 | 0.37097 | standard |
| 7.4734 | 0.341134 | standard |
| 7.47812 | 0.34301 | standard |
| 7.48345 | 0.231583 | standard |
| 7.70012 | 0.553336 | standard |
| 7.70413 | 0.578675 | standard |
| 7.70931 | 0.578671 | standard |
| 7.71332 | 0.553327 | standard |
| 8.66779 | 1.00001 | standard |
| 8.67711 | 1.00001 | standard |
| 6.37807 | 0.999575 | standard |
| 6.38689 | 0.999575 | standard |
| 7.3961 | 0.419945 | standard |
| 7.40723 | 0.914758 | standard |
| 7.41834 | 0.510011 | standard |
| 7.46257 | 0.311582 | standard |
| 7.46663 | 0.402311 | standard |
| 7.4675 | 0.404643 | standard |
| 7.47171 | 0.36732 | standard |
| 7.47336 | 0.338089 | standard |
| 7.47766 | 0.343238 | standard |
| 7.47848 | 0.338242 | standard |
| 7.48268 | 0.234982 | standard |
| 7.70056 | 0.552385 | standard |
| 7.70432 | 0.57859 | standard |
| 7.70917 | 0.577797 | standard |
| 7.71294 | 0.553149 | standard |
| 8.66809 | 1.00001 | standard |
| 8.67681 | 1.00001 | standard |
| 6.37857 | 1.00001 | standard |
| 6.3864 | 1.00001 | standard |
| 7.39741 | 0.428634 | standard |
| 7.40731 | 0.921916 | standard |
| 7.41718 | 0.508447 | standard |
| 7.46364 | 0.309133 | standard |
| 7.46731 | 0.404758 | standard |
| 7.46801 | 0.407033 | standard |
| 7.47182 | 0.373278 | standard |
| 7.47315 | 0.347867 | standard |
| 7.47705 | 0.351711 | standard |
| 7.48149 | 0.240892 | standard |
| 7.70123 | 0.551636 | standard |
| 7.7046 | 0.578473 | standard |
| 7.70889 | 0.577461 | standard |
| 7.71226 | 0.552591 | standard |
| 8.66858 | 1.00001 | standard |
| 8.67641 | 1.00001 | standard |
| 6.37877 | 0.999494 | standard |
| 6.3862 | 0.999494 | standard |
| 7.39797 | 0.432127 | standard |
| 7.40733 | 0.925393 | standard |
| 7.41667 | 0.508922 | standard |
| 7.46406 | 0.308772 | standard |
| 7.46749 | 0.402219 | standard |
| 7.46821 | 0.404766 | standard |
| 7.4718 | 0.378398 | standard |
| 7.47295 | 0.354591 | standard |
| 7.47682 | 0.36173 | standard |
| 7.48097 | 0.24298 | standard |
| 7.70148 | 0.551462 | standard |
| 7.70471 | 0.577817 | standard |
| 7.70874 | 0.577815 | standard |
| 7.71196 | 0.551457 | standard |
| 8.66878 | 1.00001 | standard |
| 8.67612 | 1.00001 | standard |
| 6.37897 | 1.00001 | standard |
| 6.386 | 1.00001 | standard |
| 7.39851 | 0.435661 | standard |
| 7.40738 | 0.92783 | standard |
| 7.41624 | 0.508887 | standard |
| 7.46437 | 0.306432 | standard |
| 7.46778 | 0.409668 | standard |
| 7.46826 | 0.411369 | standard |
| 7.47176 | 0.369507 | standard |
| 7.47305 | 0.346905 | standard |
| 7.47642 | 0.35133 | standard |
| 7.47721 | 0.34608 | standard |
| 7.48046 | 0.245902 | standard |
| 7.70176 | 0.552699 | standard |
| 7.70479 | 0.578458 | standard |
| 7.70865 | 0.578456 | standard |
| 7.71168 | 0.552695 | standard |
| 8.66898 | 1.00001 | standard |
| 8.67602 | 1.00001 | standard |
| 6.37976 | 0.999307 | standard |
| 6.38521 | 0.999307 | standard |
| 7.40072 | 0.450383 | standard |
| 7.40753 | 0.938108 | standard |
| 7.41432 | 0.507532 | standard |
| 7.46613 | 0.302714 | standard |
| 7.46911 | 0.413796 | standard |
| 7.47186 | 0.375168 | standard |
| 7.47278 | 0.358276 | standard |
| 7.47538 | 0.361471 | standard |
| 7.47599 | 0.356079 | standard |
| 7.47848 | 0.256352 | standard |
| 7.70295 | 0.555779 | standard |
| 7.70519 | 0.579783 | standard |
| 7.70825 | 0.579783 | standard |
| 7.71049 | 0.555777 | standard |
| 8.66977 | 1.00001 | standard |
| 8.67512 | 1.00001 | standard |