2,4-Difluorobenzenesulfonamide
Simulation outputs:
|
Parameter | Value | |||||||||||||
| Field strength | 600.01(MHz) | ||||||||||||||
| RMSD of the fit | 0.05013 | ||||||||||||||
| Temperature | 298 K | ||||||||||||||
| pH | 7.4 | ||||||||||||||
| InChI | InChI=1S/C6H5F2NO2S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,(H2,9,10,11) | ||||||||||||||
| Note 1 | 19F coupling | ||||||||||||||
| Note 2 | 13?14?15 | ||||||||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2,4-Difluorobenzenesulfonamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | |
|---|---|---|---|
| 13 | 7.215 | 7.8 | 1.487 |
| 14 | 0 | 7.159 | 0 |
| 15 | 0 | 0 | 7.931 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.144 | 0.49458 | standard |
| 7.15781 | 1.00008 | standard |
| 7.17321 | 0.748822 | standard |
| 7.1998 | 0.708747 | standard |
| 7.21751 | 0.819969 | standard |
| 7.2311 | 0.466841 | standard |
| 7.91087 | 0.673102 | standard |
| 7.92457 | 0.701289 | standard |
| 7.93666 | 0.701271 | standard |
| 7.95036 | 0.673063 | standard |
| 7.05564 | 1.0 | standard |
| 7.31913 | 0.996609 | standard |
| 7.63256 | 0.362124 | standard |
| 7.83921 | 0.357609 | standard |
| 8.02217 | 0.357368 | standard |
| 8.22824 | 0.339371 | standard |
| 7.10015 | 1.0 | standard |
| 7.27526 | 0.980307 | standard |
| 7.73228 | 0.355509 | standard |
| 7.86972 | 0.366064 | standard |
| 7.99157 | 0.36757 | standard |
| 8.12892 | 0.351433 | standard |
| 7.12222 | 1.0 | standard |
| 7.25239 | 0.961473 | standard |
| 7.35997 | 0.0840982 | standard |
| 7.78188 | 0.369951 | standard |
| 7.88497 | 0.382383 | standard |
| 7.97624 | 0.38366 | standard |
| 8.07928 | 0.368342 | standard |
| 7.12937 | 1.0 | standard |
| 7.2442 | 0.951248 | standard |
| 7.34266 | 0.092447 | standard |
| 7.79847 | 0.380269 | standard |
| 7.89012 | 0.39313 | standard |
| 7.97116 | 0.39364 | standard |
| 8.06279 | 0.379154 | standard |
| 7.06158 | 0.122131 | standard |
| 7.1348 | 1.0 | standard |
| 7.23741 | 0.942819 | standard |
| 7.32928 | 0.101042 | standard |
| 7.81172 | 0.39592 | standard |
| 7.89415 | 0.410982 | standard |
| 7.96713 | 0.410766 | standard |
| 8.04957 | 0.395157 | standard |
| 7.11163 | 0.278068 | standard |
| 7.14997 | 0.977206 | standard |
| 7.17404 | 0.939313 | standard |
| 7.19964 | 1.0 | standard |
| 7.22736 | 0.854831 | standard |
| 7.2682 | 0.256532 | standard |
| 7.87127 | 0.629758 | standard |
| 7.91244 | 0.655317 | standard |
| 7.94883 | 0.655271 | standard |
| 7.99 | 0.629604 | standard |
| 7.12814 | 0.243595 | standard |
| 7.15439 | 0.642035 | standard |
| 7.18633 | 1.0 | standard |
| 7.22198 | 0.553873 | standard |
| 7.24905 | 0.22903 | standard |
| 7.89111 | 0.437921 | standard |
| 7.91853 | 0.456107 | standard |
| 7.94274 | 0.456097 | standard |
| 7.97015 | 0.437888 | standard |
| 7.13621 | 0.43583 | standard |
| 7.15632 | 1.00002 | standard |
| 7.18062 | 0.875276 | standard |
| 7.19266 | 0.826702 | standard |
| 7.21959 | 0.845433 | standard |
| 7.23987 | 0.411622 | standard |
| 7.90103 | 0.681598 | standard |
| 7.92157 | 0.710216 | standard |
| 7.93969 | 0.710209 | standard |
| 7.96024 | 0.681576 | standard |
| 7.14088 | 0.468574 | standard |
| 7.15729 | 1.00001 | standard |
| 7.17598 | 0.777634 | standard |
| 7.19699 | 0.739957 | standard |
| 7.21831 | 0.829428 | standard |
| 7.23454 | 0.443853 | standard |
| 7.90692 | 0.675336 | standard |
| 7.92336 | 0.703665 | standard |
| 7.93786 | 0.703672 | standard |
| 7.9543 | 0.675346 | standard |
| 7.144 | 0.494591 | standard |
| 7.15781 | 1.00008 | standard |
| 7.17321 | 0.748841 | standard |
| 7.1998 | 0.708768 | standard |
| 7.21751 | 0.819979 | standard |
| 7.2311 | 0.466851 | standard |
| 7.91087 | 0.673121 | standard |
| 7.92457 | 0.701309 | standard |
| 7.93666 | 0.70129 | standard |
| 7.95036 | 0.673083 | standard |
| 7.14622 | 0.51106 | standard |
| 7.15817 | 1.0 | standard |
| 7.17128 | 0.728092 | standard |
| 7.2018 | 0.690936 | standard |
| 7.21691 | 0.814643 | standard |
| 7.22864 | 0.480926 | standard |
| 7.9137 | 0.660767 | standard |
| 7.92544 | 0.688714 | standard |
| 7.93577 | 0.688735 | standard |
| 7.94751 | 0.660813 | standard |
| 7.1471 | 0.518344 | standard |
| 7.15829 | 1.00005 | standard |
| 7.17049 | 0.720888 | standard |
| 7.20266 | 0.682238 | standard |
| 7.2168 | 0.803642 | standard |
| 7.22766 | 0.493319 | standard |
| 7.91485 | 0.65956 | standard |
| 7.92581 | 0.687401 | standard |
| 7.93546 | 0.6874 | standard |
| 7.94642 | 0.659556 | standard |
| 7.14788 | 0.528365 | standard |
| 7.15837 | 1.0 | standard |
| 7.16977 | 0.719391 | standard |
| 7.20336 | 0.679338 | standard |
| 7.21658 | 0.807006 | standard |
| 7.22681 | 0.498385 | standard |
| 7.91581 | 0.665127 | standard |
| 7.92608 | 0.693044 | standard |
| 7.93514 | 0.693018 | standard |
| 7.94542 | 0.665063 | standard |
| 7.14912 | 0.535684 | standard |
| 7.15852 | 1.00028 | standard |
| 7.16862 | 0.704695 | standard |
| 7.20457 | 0.670539 | standard |
| 7.21625 | 0.806469 | standard |
| 7.22544 | 0.504842 | standard |
| 7.91746 | 0.656873 | standard |
| 7.92659 | 0.684484 | standard |
| 7.93464 | 0.684452 | standard |
| 7.94377 | 0.656808 | standard |
| 7.14969 | 0.54416 | standard |
| 7.15858 | 1.00001 | standard |
| 7.16812 | 0.705336 | standard |
| 7.20508 | 0.665799 | standard |
| 7.21531 | 0.806154 | standard |
| 7.21613 | 0.805416 | standard |
| 7.22487 | 0.513077 | standard |
| 7.91819 | 0.65384 | standard |
| 7.92683 | 0.681575 | standard |
| 7.93444 | 0.681574 | standard |
| 7.94308 | 0.653822 | standard |
| 7.15012 | 0.541298 | standard |
| 7.15864 | 1.00013 | standard |
| 7.16771 | 0.692946 | standard |
| 7.20552 | 0.655544 | standard |
| 7.21523 | 0.798612 | standard |
| 7.21597 | 0.796629 | standard |
| 7.22433 | 0.511765 | standard |
| 7.91875 | 0.648025 | standard |
| 7.92696 | 0.675385 | standard |
| 7.9342 | 0.675384 | standard |
| 7.94242 | 0.648023 | standard |
| 7.15219 | 0.556024 | standard |
| 7.15881 | 1.00063 | standard |
| 7.16575 | 0.67241 | standard |
| 7.20757 | 0.640701 | standard |
| 7.21504 | 0.791539 | standard |
| 7.22202 | 0.523192 | standard |
| 7.92156 | 0.62798 | standard |
| 7.92786 | 0.65489 | standard |
| 7.9334 | 0.65489 | standard |
| 7.93971 | 0.627979 | standard |