2-(3-Chloro-2-fluorophenyl)-2,3-dihydroisothiazol-3-one
Simulation outputs:
|
Parameter | Value | |||||
| Field strength | 600.01(MHz) | ||||||
| RMSD of the fit | 0.02360 | ||||||
| Temperature | 298 K | ||||||
| pH | 7.4 | ||||||
| InChI | InChI=1S/C9H5ClFNOS/c10-6-2-1-3-7(9(6)11)12-8(13)4-5-14-12/h1-5H | ||||||
| Note 1 | 16?17 | ||||||
| Note 2 | 18?19 | ||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(3-Chloro-2-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 | 7.336 | 8.734 | 8.734 | 0 | 0 |
| 16 | 0 | 7.681 | 1.609 | 0 | 0 |
| 17 | 0 | 0 | 7.468 | 0 | 0 |
| 18 | 0 | 0 | 0 | 6.424 | 6.939 |
| 19 | 0 | 0 | 0 | 0 | 8.776 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.41805 | 0.999676 | standard |
| 6.42964 | 0.999677 | standard |
| 7.32124 | 0.432431 | standard |
| 7.33577 | 0.916775 | standard |
| 7.35029 | 0.506515 | standard |
| 7.45485 | 0.335988 | standard |
| 7.45702 | 0.347296 | standard |
| 7.46878 | 0.574951 | standard |
| 7.48067 | 0.300273 | standard |
| 7.48281 | 0.296761 | standard |
| 7.66722 | 0.330042 | standard |
| 7.66953 | 0.338221 | standard |
| 7.68153 | 0.625317 | standard |
| 7.69357 | 0.324158 | standard |
| 7.69572 | 0.319179 | standard |
| 8.77055 | 1.00001 | standard |
| 8.78204 | 1.00001 | standard |
| -0.993706 | 0.00821213 | standard |
| 6.33402 | 0.755575 | standard |
| 6.50735 | 0.865258 | standard |
| 7.05492 | 0.146414 | standard |
| 7.2703 | 0.389081 | standard |
| 7.36978 | 0.652157 | standard |
| 7.44957 | 1.0 | standard |
| 7.49399 | 0.786886 | standard |
| 7.67073 | 0.535447 | standard |
| 7.76584 | 0.248515 | standard |
| 7.93974 | 0.125286 | standard |
| 8.07748 | 0.0288371 | standard |
| 8.69274 | 0.864385 | standard |
| 8.86608 | 0.755033 | standard |
| -0.987259 | 0.0159641 | standard |
| 6.36463 | 0.915196 | standard |
| 6.48019 | 1.00001 | standard |
| 7.03949 | 0.0247151 | standard |
| 7.15669 | 0.197783 | standard |
| 7.29945 | 0.461111 | standard |
| 7.40134 | 0.683076 | standard |
| 7.4227 | 0.787962 | standard |
| 7.45299 | 0.720313 | standard |
| 7.48302 | 0.634982 | standard |
| 7.55217 | 0.380768 | standard |
| 7.60456 | 0.43107 | standard |
| 7.67032 | 0.522646 | standard |
| 7.72235 | 0.353705 | standard |
| 7.7951 | 0.153104 | standard |
| 7.84355 | 0.18686 | standard |
| 7.92582 | 0.0300831 | standard |
| 7.96361 | 0.0320001 | standard |
| 8.7199 | 0.999615 | standard |
| 8.83546 | 0.91491 | standard |
| -0.990234 | 0.0161141 | standard |
| 6.3797 | 0.937402 | standard |
| 6.46641 | 1.00001 | standard |
| 7.12013 | 0.0240101 | standard |
| 7.20565 | 0.225739 | standard |
| 7.31219 | 0.513728 | standard |
| 7.37287 | 0.438827 | standard |
| 7.41011 | 0.925044 | standard |
| 7.45323 | 0.653968 | standard |
| 7.48901 | 0.494571 | standard |
| 7.58115 | 0.398186 | standard |
| 7.61431 | 0.34136 | standard |
| 7.67252 | 0.484624 | standard |
| 7.70506 | 0.391626 | standard |
| 7.76773 | 0.20271 | standard |
| 7.7992 | 0.208294 | standard |
| 7.91233 | 0.0283531 | standard |
| 8.73378 | 0.999838 | standard |
| 8.8204 | 0.937281 | standard |
| -0.998566 | 0.0154061 | standard |
| 6.38465 | 0.943462 | standard |
| 6.46175 | 1.00001 | standard |
| 7.14662 | 0.0232041 | standard |
| 7.22161 | 0.237728 | standard |
| 7.31607 | 0.544562 | standard |
| 7.40783 | 0.844887 | standard |
| 7.44941 | 0.542929 | standard |
| 7.48462 | 0.497937 | standard |
| 7.55818 | 0.201774 | standard |
| 7.59089 | 0.386373 | standard |
| 7.61964 | 0.314672 | standard |
| 7.6734 | 0.47309 | standard |
| 7.69939 | 0.404178 | standard |
| 7.75875 | 0.219653 | standard |
| 7.78502 | 0.219342 | standard |
| 7.89666 | 0.0259341 | standard |
| 8.73834 | 0.999843 | standard |
| 8.81544 | 0.943329 | standard |
| -0.959487 | 0.0144301 | standard |
| 6.38861 | 0.948441 | standard |
| 6.45799 | 1.00001 | standard |
| 7.16764 | 0.0222391 | standard |
| 7.2342 | 0.24885 | standard |
| 7.3191 | 0.577485 | standard |
| 7.36863 | 0.256454 | standard |
| 7.40099 | 0.739608 | standard |
| 7.45251 | 0.439308 | standard |
| 7.48176 | 0.501281 | standard |
| 7.5228 | 0.0652581 | standard |
| 7.54835 | 0.184394 | standard |
| 7.57056 | 0.179427 | standard |
| 7.60047 | 0.335241 | standard |
| 7.62378 | 0.309887 | standard |
| 7.67435 | 0.464582 | standard |
| 7.69491 | 0.417814 | standard |
| 7.7515 | 0.230963 | standard |
| 7.77383 | 0.228516 | standard |
| 7.88476 | 0.0234871 | standard |
| 8.7421 | 0.999874 | standard |
| 8.81148 | 0.948331 | standard |
| -0.822709 | 0.00195913 | standard |
| 6.40635 | 1.0 | standard |
| 6.44104 | 1.00001 | standard |
| 7.25944 | 0.011872 | standard |
| 7.28832 | 0.328449 | standard |
| 7.33147 | 0.772752 | standard |
| 7.35796 | 0.139008 | standard |
| 7.37449 | 0.518948 | standard |
| 7.39062 | 0.125682 | standard |
| 7.42931 | 0.309686 | standard |
| 7.43751 | 0.358018 | standard |
| 7.4632 | 0.377279 | standard |
| 7.47169 | 0.532297 | standard |
| 7.50666 | 0.21991 | standard |
| 7.51461 | 0.217354 | standard |
| 7.63978 | 0.325232 | standard |
| 7.64796 | 0.321329 | standard |
| 7.68271 | 0.56683 | standard |
| 7.71763 | 0.281317 | standard |
| 7.72573 | 0.273398 | standard |
| 8.75905 | 0.999973 | standard |
| 8.79374 | 0.999968 | standard |
| 6.4122 | 1.00001 | standard |
| 6.43529 | 1.00001 | standard |
| 7.28786 | 0.0124614 | standard |
| 7.30518 | 0.373771 | standard |
| 7.33414 | 0.84317 | standard |
| 7.35235 | 0.113686 | standard |
| 7.36308 | 0.510543 | standard |
| 7.44186 | 0.317985 | standard |
| 7.44678 | 0.349134 | standard |
| 7.4648 | 0.389365 | standard |
| 7.4699 | 0.551893 | standard |
| 7.49348 | 0.256712 | standard |
| 7.49816 | 0.253638 | standard |
| 7.65339 | 0.328391 | standard |
| 7.6583 | 0.328478 | standard |
| 7.68195 | 0.598372 | standard |
| 7.70568 | 0.300008 | standard |
| 7.71055 | 0.294789 | standard |
| 8.7648 | 0.999992 | standard |
| 8.78789 | 0.99999 | standard |
| 6.41517 | 0.999792 | standard |
| 6.43252 | 0.999793 | standard |
| 7.30136 | 0.0148224 | standard |
| 7.31331 | 0.401477 | standard |
| 7.33507 | 0.880665 | standard |
| 7.35683 | 0.508174 | standard |
| 7.44832 | 0.324574 | standard |
| 7.45179 | 0.347713 | standard |
| 7.46924 | 0.563926 | standard |
| 7.48697 | 0.275562 | standard |
| 7.49039 | 0.272545 | standard |
| 7.66032 | 0.331352 | standard |
| 7.66379 | 0.333062 | standard |
| 7.68165 | 0.609568 | standard |
| 7.69956 | 0.308447 | standard |
| 7.70315 | 0.303236 | standard |
| 8.76767 | 1.00001 | standard |
| 8.78492 | 1.00001 | standard |
| 6.41686 | 1.00001 | standard |
| 6.43073 | 1.00001 | standard |
| 7.30932 | 0.0169591 | standard |
| 7.31807 | 0.419639 | standard |
| 7.33557 | 0.902667 | standard |
| 7.35297 | 0.507286 | standard |
| 7.45219 | 0.329279 | standard |
| 7.45489 | 0.34525 | standard |
| 7.46892 | 0.571467 | standard |
| 7.48313 | 0.290937 | standard |
| 7.48578 | 0.287652 | standard |
| 7.66452 | 0.332293 | standard |
| 7.6672 | 0.338827 | standard |
| 7.68157 | 0.624127 | standard |
| 7.69597 | 0.320064 | standard |
| 7.69864 | 0.314995 | standard |
| 8.76936 | 1.0 | standard |
| 8.78323 | 1.0 | standard |
| 6.41805 | 0.999676 | standard |
| 6.42964 | 0.999676 | standard |
| 7.32124 | 0.43243 | standard |
| 7.33577 | 0.916774 | standard |
| 7.35029 | 0.506515 | standard |
| 7.45485 | 0.33599 | standard |
| 7.45702 | 0.347298 | standard |
| 7.46878 | 0.574968 | standard |
| 7.48067 | 0.300274 | standard |
| 7.48281 | 0.296762 | standard |
| 7.66722 | 0.330043 | standard |
| 7.66953 | 0.338222 | standard |
| 7.68153 | 0.625327 | standard |
| 7.69357 | 0.32416 | standard |
| 7.69572 | 0.319181 | standard |
| 8.77055 | 1.00001 | standard |
| 8.78204 | 1.00001 | standard |
| 6.41884 | 1.00001 | standard |
| 6.42875 | 1.00001 | standard |
| 7.32342 | 0.441895 | standard |
| 7.33591 | 0.928269 | standard |
| 7.34841 | 0.50612 | standard |
| 7.45668 | 0.331532 | standard |
| 7.45867 | 0.343009 | standard |
| 7.4687 | 0.581005 | standard |
| 7.47881 | 0.302041 | standard |
| 7.48078 | 0.298129 | standard |
| 7.66921 | 0.33008 | standard |
| 7.67119 | 0.337982 | standard |
| 7.68148 | 0.627885 | standard |
| 7.6918 | 0.327105 | standard |
| 7.69362 | 0.32204 | standard |
| 8.77134 | 1.00001 | standard |
| 8.78125 | 1.00001 | standard |
| 6.41924 | 1.00001 | standard |
| 6.42845 | 1.00001 | standard |
| 7.32431 | 0.445613 | standard |
| 7.33601 | 0.932428 | standard |
| 7.34761 | 0.506016 | standard |
| 7.4575 | 0.333654 | standard |
| 7.45929 | 0.344416 | standard |
| 7.46865 | 0.587169 | standard |
| 7.47809 | 0.306197 | standard |
| 7.47986 | 0.302144 | standard |
| 7.67004 | 0.332137 | standard |
| 7.67183 | 0.33973 | standard |
| 7.68142 | 0.628847 | standard |
| 7.69104 | 0.325318 | standard |
| 7.69282 | 0.319955 | standard |
| 8.77164 | 1.00001 | standard |
| 8.78086 | 1.00001 | standard |
| 6.41953 | 1.00001 | standard |
| 6.42816 | 1.00001 | standard |
| 7.32511 | 0.449122 | standard |
| 7.33601 | 0.936087 | standard |
| 7.34692 | 0.505779 | standard |
| 7.45818 | 0.337296 | standard |
| 7.45976 | 0.347099 | standard |
| 7.46859 | 0.580728 | standard |
| 7.47749 | 0.306116 | standard |
| 7.47921 | 0.301936 | standard |
| 7.67071 | 0.329966 | standard |
| 7.67244 | 0.337687 | standard |
| 7.68142 | 0.626258 | standard |
| 7.69043 | 0.324126 | standard |
| 7.69215 | 0.318604 | standard |
| 8.77194 | 0.99956 | standard |
| 8.78066 | 0.999559 | standard |
| 6.41993 | 1.00001 | standard |
| 6.42766 | 1.00001 | standard |
| 7.32639 | 0.454968 | standard |
| 7.33611 | 0.942573 | standard |
| 7.34583 | 0.505679 | standard |
| 7.45931 | 0.335824 | standard |
| 7.46075 | 0.345468 | standard |
| 7.4686 | 0.584961 | standard |
| 7.47652 | 0.313328 | standard |
| 7.47795 | 0.309159 | standard |
| 7.67189 | 0.334382 | standard |
| 7.67333 | 0.341398 | standard |
| 7.68137 | 0.629165 | standard |
| 7.68944 | 0.329339 | standard |
| 7.69087 | 0.324114 | standard |
| 8.77243 | 1.00001 | standard |
| 8.78016 | 1.00001 | standard |
| 6.42023 | 1.00001 | standard |
| 6.42746 | 1.00001 | standard |
| 7.32689 | 0.457155 | standard |
| 7.33611 | 0.944707 | standard |
| 7.34533 | 0.505307 | standard |
| 7.4598 | 0.336056 | standard |
| 7.46115 | 0.345507 | standard |
| 7.46855 | 0.591337 | standard |
| 7.47599 | 0.309124 | standard |
| 7.47748 | 0.304384 | standard |
| 7.67239 | 0.334572 | standard |
| 7.67374 | 0.341455 | standard |
| 7.68138 | 0.628328 | standard |
| 7.68903 | 0.330023 | standard |
| 7.69037 | 0.324827 | standard |
| 8.77263 | 0.999473 | standard |
| 8.77996 | 0.999473 | standard |
| 6.42033 | 1.00001 | standard |
| 6.42726 | 1.00001 | standard |
| 7.32739 | 0.459651 | standard |
| 7.33611 | 0.947516 | standard |
| 7.34484 | 0.505522 | standard |
| 7.46014 | 0.33001 | standard |
| 7.46156 | 0.340315 | standard |
| 7.46856 | 0.591431 | standard |
| 7.47561 | 0.311103 | standard |
| 7.47701 | 0.306358 | standard |
| 7.67287 | 0.335875 | standard |
| 7.67413 | 0.342624 | standard |
| 7.68138 | 0.632321 | standard |
| 7.68864 | 0.331756 | standard |
| 7.68989 | 0.326574 | standard |
| 8.77283 | 1.00001 | standard |
| 8.77977 | 1.00001 | standard |
| 6.42112 | 1.00001 | standard |
| 6.42647 | 1.00001 | standard |
| 7.32947 | 0.47893 | standard |
| 7.33621 | 0.967276 | standard |
| 7.34295 | 0.504986 | standard |
| 7.46211 | 0.340569 | standard |
| 7.46303 | 0.348442 | standard |
| 7.46851 | 0.586039 | standard |
| 7.47403 | 0.32574 | standard |
| 7.47495 | 0.321563 | standard |
| 7.67484 | 0.338884 | standard |
| 7.67576 | 0.344389 | standard |
| 7.68132 | 0.641357 | standard |
| 7.68687 | 0.335716 | standard |
| 7.68794 | 0.328953 | standard |
| 8.77362 | 1.00001 | standard |
| 8.77897 | 1.00001 | standard |