N1-[2-(4-pyridyl)ethyl]-3,4-dichlorobenzamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.06241 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C14H12Cl2N2O/c15-12-2-1-11(9-13(12)16)14(19)18-8-5-10-3-6-17-7-4-10/h1-4,6-7,9H,5,8H2,(H,18,19) | |
| Note 1 | large contaminant 3.53,3.64 | |
| Note 2 | 22,23?26,27 | |
| Note 3 | 24,25?28,29 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N1-[2-(4-pyridyl)ethyl]-3,4-dichlorobenzamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | 7.499 | 8.366 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.748 |
| 21 | 0 | 7.617 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 7.369 | 1.5 | 0 | 0 | 5.237 | 0 | 0 | 0 | 0 |
| 23 | 0 | 0 | 0 | 7.369 | 0 | 0 | 0 | 5.237 | 0 | 0 | 0 |
| 24 | 0 | 0 | 0 | 0 | 2.992 | -14.0 | 0 | 0 | 6.798 | 6.798 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 2.992 | 0 | 0 | 6.798 | 6.798 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 8.411 | 1.5 | 0 | 0 | 0 |
| 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.411 | 0 | 0 | 0 |
| 28 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.698 | -14.0 | 0 |
| 29 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.698 | 0 |
| 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.771 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.98026 | 0.505391 | standard |
| 2.99155 | 1.0 | standard |
| 3.00285 | 0.521001 | standard |
| 3.68696 | 0.521001 | standard |
| 3.69825 | 1.0 | standard |
| 3.70955 | 0.505392 | standard |
| 7.36458 | 0.870931 | standard |
| 7.3731 | 0.876515 | standard |
| 7.49087 | 0.281749 | standard |
| 7.49331 | 0.284102 | standard |
| 7.50484 | 0.355303 | standard |
| 7.50728 | 0.353549 | standard |
| 7.61046 | 0.555688 | standard |
| 7.62444 | 0.441521 | standard |
| 7.76966 | 0.614737 | standard |
| 7.77223 | 0.614733 | standard |
| 8.40673 | 0.870735 | standard |
| 8.41525 | 0.876294 | standard |
| 2.78718 | 0.137789 | standard |
| 2.82649 | 0.156911 | standard |
| 2.98715 | 0.478705 | standard |
| 3.14051 | 0.425166 | standard |
| 3.54929 | 0.425188 | standard |
| 3.70265 | 0.478359 | standard |
| 3.8633 | 0.156983 | standard |
| 3.90259 | 0.137864 | standard |
| 7.30165 | 0.566401 | standard |
| 7.42938 | 0.718599 | standard |
| 7.56526 | 1.0 | standard |
| 7.7617 | 0.571025 | standard |
| 8.35093 | 0.665577 | standard |
| 8.4789 | 0.532862 | standard |
| 2.87631 | 0.279788 | standard |
| 2.98691 | 0.744096 | standard |
| 3.09471 | 0.566299 | standard |
| 3.59514 | 0.565176 | standard |
| 3.70289 | 0.744141 | standard |
| 3.8135 | 0.279827 | standard |
| 7.32458 | 0.795851 | standard |
| 7.40958 | 1.0 | standard |
| 7.54886 | 0.787257 | standard |
| 7.57888 | 0.976916 | standard |
| 7.7625 | 0.677967 | standard |
| 8.37012 | 0.905154 | standard |
| 8.45532 | 0.780834 | standard |
| 2.90291 | 0.357794 | standard |
| 2.98756 | 0.872266 | standard |
| 3.07086 | 0.59403 | standard |
| 3.61895 | 0.594042 | standard |
| 3.70224 | 0.872276 | standard |
| 3.78692 | 0.356828 | standard |
| 7.33597 | 0.863516 | standard |
| 7.40017 | 1.0 | standard |
| 7.52514 | 0.590129 | standard |
| 7.53971 | 0.657154 | standard |
| 7.5846 | 0.892943 | standard |
| 7.68883 | 0.21556 | standard |
| 7.76388 | 0.695586 | standard |
| 7.77772 | 0.653144 | standard |
| 8.38001 | 0.950317 | standard |
| 8.44391 | 0.854809 | standard |
| 2.91293 | 0.390425 | standard |
| 2.98815 | 0.929054 | standard |
| 3.06269 | 0.608407 | standard |
| 3.62716 | 0.609928 | standard |
| 3.7017 | 0.92808 | standard |
| 3.77688 | 0.390459 | standard |
| 7.33973 | 0.893844 | standard |
| 7.39662 | 1.0 | standard |
| 7.52333 | 0.578946 | standard |
| 7.53677 | 0.633233 | standard |
| 7.58671 | 0.883024 | standard |
| 7.67939 | 0.234237 | standard |
| 7.76431 | 0.71043 | standard |
| 7.77742 | 0.669766 | standard |
| 8.38341 | 0.975598 | standard |
| 8.44023 | 0.885462 | standard |
| 2.92095 | 0.41294 | standard |
| 2.98866 | 0.962743 | standard |
| 3.05598 | 0.613203 | standard |
| 3.63382 | 0.613212 | standard |
| 3.70115 | 0.962754 | standard |
| 3.76885 | 0.412954 | standard |
| 7.34272 | 0.906648 | standard |
| 7.39384 | 1.0 | standard |
| 7.43592 | 0.233012 | standard |
| 7.44959 | 0.210546 | standard |
| 7.52171 | 0.55758 | standard |
| 7.53438 | 0.604904 | standard |
| 7.58857 | 0.863677 | standard |
| 7.672 | 0.247967 | standard |
| 7.76469 | 0.710532 | standard |
| 7.77712 | 0.667805 | standard |
| 8.38609 | 0.9833 | standard |
| 8.43722 | 0.900348 | standard |
| 2.95693 | 0.469378 | standard |
| 2.99084 | 1.00001 | standard |
| 3.02475 | 0.564759 | standard |
| 3.66506 | 0.564762 | standard |
| 3.69897 | 1.00001 | standard |
| 3.73287 | 0.46938 | standard |
| 7.35598 | 0.891544 | standard |
| 7.38153 | 0.903957 | standard |
| 7.47135 | 0.226088 | standard |
| 7.47854 | 0.233001 | standard |
| 7.5132 | 0.429916 | standard |
| 7.52037 | 0.446093 | standard |
| 7.5997 | 0.683275 | standard |
| 7.64154 | 0.348916 | standard |
| 7.76742 | 0.656066 | standard |
| 7.7745 | 0.634122 | standard |
| 8.39842 | 0.903466 | standard |
| 8.42396 | 0.888188 | standard |
| 2.96867 | 0.482775 | standard |
| 2.99128 | 1.00006 | standard |
| 3.0139 | 0.546887 | standard |
| 3.67591 | 0.546889 | standard |
| 3.69853 | 1.00006 | standard |
| 3.72114 | 0.482777 | standard |
| 7.36033 | 0.882637 | standard |
| 7.37736 | 0.883896 | standard |
| 7.48148 | 0.251726 | standard |
| 7.48637 | 0.254515 | standard |
| 7.50933 | 0.393493 | standard |
| 7.51421 | 0.395583 | standard |
| 7.60471 | 0.618353 | standard |
| 7.63262 | 0.391971 | standard |
| 7.76855 | 0.630803 | standard |
| 7.77342 | 0.627045 | standard |
| 8.40258 | 0.882936 | standard |
| 8.41961 | 0.881883 | standard |
| 2.97451 | 0.490579 | standard |
| 2.99145 | 1.0 | standard |
| 3.0084 | 0.53744 | standard |
| 3.68141 | 0.537376 | standard |
| 3.69838 | 0.998134 | standard |
| 3.71535 | 0.488877 | standard |
| 7.36245 | 0.876108 | standard |
| 7.37523 | 0.876194 | standard |
| 7.48621 | 0.26524 | standard |
| 7.48994 | 0.26721 | standard |
| 7.50712 | 0.372979 | standard |
| 7.51085 | 0.37192 | standard |
| 7.60749 | 0.586116 | standard |
| 7.62841 | 0.41567 | standard |
| 7.76908 | 0.621822 | standard |
| 7.77281 | 0.621805 | standard |
| 8.4046 | 0.875904 | standard |
| 8.41737 | 0.879254 | standard |
| 2.97793 | 0.504184 | standard |
| 2.9915 | 1.00058 | standard |
| 3.00507 | 0.522926 | standard |
| 3.68473 | 0.522926 | standard |
| 3.6983 | 1.00058 | standard |
| 3.71188 | 0.504185 | standard |
| 7.36371 | 0.872495 | standard |
| 7.37397 | 0.877107 | standard |
| 7.48903 | 0.275264 | standard |
| 7.49199 | 0.277515 | standard |
| 7.50577 | 0.362718 | standard |
| 7.50873 | 0.361204 | standard |
| 7.60927 | 0.568642 | standard |
| 7.62598 | 0.431426 | standard |
| 7.76946 | 0.619086 | standard |
| 7.77248 | 0.619382 | standard |
| 8.40586 | 0.872215 | standard |
| 8.41612 | 0.876783 | standard |
| 2.98026 | 0.505392 | standard |
| 2.99155 | 1.0 | standard |
| 3.00285 | 0.521001 | standard |
| 3.68696 | 0.521002 | standard |
| 3.69825 | 1.0 | standard |
| 3.70955 | 0.505392 | standard |
| 7.36458 | 0.870933 | standard |
| 7.3731 | 0.876518 | standard |
| 7.49087 | 0.28175 | standard |
| 7.49331 | 0.284103 | standard |
| 7.50484 | 0.355305 | standard |
| 7.50728 | 0.353551 | standard |
| 7.61046 | 0.555688 | standard |
| 7.62444 | 0.44152 | standard |
| 7.76966 | 0.61474 | standard |
| 7.77223 | 0.614736 | standard |
| 8.40673 | 0.870738 | standard |
| 8.41525 | 0.876297 | standard |
| 2.98189 | 0.513664 | standard |
| 2.9916 | 1.00116 | standard |
| 3.00131 | 0.513663 | standard |
| 3.68854 | 0.511923 | standard |
| 3.69825 | 0.99775 | standard |
| 3.70792 | 0.513892 | standard |
| 7.36527 | 0.878281 | standard |
| 7.37252 | 0.872329 | standard |
| 7.49213 | 0.285984 | standard |
| 7.49424 | 0.28844 | standard |
| 7.50412 | 0.348897 | standard |
| 7.50622 | 0.346955 | standard |
| 7.61136 | 0.546645 | standard |
| 7.62325 | 0.449538 | standard |
| 7.76988 | 0.615291 | standard |
| 7.77206 | 0.61587 | standard |
| 8.40731 | 0.871484 | standard |
| 8.41467 | 0.871484 | standard |
| 2.98253 | 0.511677 | standard |
| 2.9916 | 1.00132 | standard |
| 3.00062 | 0.513915 | standard |
| 3.68919 | 0.513901 | standard |
| 3.6982 | 1.00121 | standard |
| 3.70732 | 0.513457 | standard |
| 7.36546 | 0.871494 | standard |
| 7.37233 | 0.871507 | standard |
| 7.4926 | 0.285299 | standard |
| 7.49466 | 0.287945 | standard |
| 7.50381 | 0.348696 | standard |
| 7.50573 | 0.346707 | standard |
| 7.61175 | 0.543526 | standard |
| 7.62286 | 0.452816 | standard |
| 7.76992 | 0.614172 | standard |
| 7.77197 | 0.614171 | standard |
| 8.40761 | 0.871331 | standard |
| 8.41437 | 0.878442 | standard |
| 2.98308 | 0.513638 | standard |
| 2.9916 | 1.00126 | standard |
| 3.00012 | 0.513636 | standard |
| 3.68978 | 0.514147 | standard |
| 3.6982 | 1.0015 | standard |
| 3.70673 | 0.513668 | standard |
| 7.36565 | 0.871981 | standard |
| 7.37203 | 0.879626 | standard |
| 7.49309 | 0.289313 | standard |
| 7.49496 | 0.291927 | standard |
| 7.50349 | 0.344781 | standard |
| 7.50536 | 0.342634 | standard |
| 7.61205 | 0.540866 | standard |
| 7.62246 | 0.455753 | standard |
| 7.77001 | 0.619042 | standard |
| 7.77187 | 0.61904 | standard |
| 8.4078 | 0.872246 | standard |
| 8.41419 | 0.872245 | standard |
| 2.98407 | 0.514107 | standard |
| 2.9916 | 1.00189 | standard |
| 2.99913 | 0.514106 | standard |
| 3.69067 | 0.514106 | standard |
| 3.6982 | 1.00189 | standard |
| 3.70574 | 0.514107 | standard |
| 7.36604 | 0.876685 | standard |
| 7.37175 | 0.868484 | standard |
| 7.49388 | 0.29529 | standard |
| 7.49546 | 0.297866 | standard |
| 7.50307 | 0.339632 | standard |
| 7.50479 | 0.337335 | standard |
| 7.61255 | 0.536462 | standard |
| 7.62186 | 0.460671 | standard |
| 7.77009 | 0.614921 | standard |
| 7.7718 | 0.614919 | standard |
| 8.40819 | 0.876592 | standard |
| 8.41379 | 0.876592 | standard |
| 2.98447 | 0.514215 | standard |
| 2.9916 | 1.0021 | standard |
| 2.99874 | 0.514214 | standard |
| 3.69107 | 0.514214 | standard |
| 3.6982 | 1.0021 | standard |
| 3.70534 | 0.514215 | standard |
| 7.36624 | 0.879922 | standard |
| 7.37155 | 0.880827 | standard |
| 7.49417 | 0.29655 | standard |
| 7.49566 | 0.299097 | standard |
| 7.50298 | 0.344218 | standard |
| 7.50448 | 0.342026 | standard |
| 7.61274 | 0.534701 | standard |
| 7.62157 | 0.462847 | standard |
| 7.7702 | 0.626138 | standard |
| 7.77169 | 0.626137 | standard |
| 8.40828 | 0.871286 | standard |
| 8.41371 | 0.871286 | standard |
| 2.98481 | 0.515483 | standard |
| 2.9916 | 1.00218 | standard |
| 2.99844 | 0.513955 | standard |
| 3.69142 | 0.515502 | standard |
| 3.6982 | 1.00232 | standard |
| 3.70499 | 0.515502 | standard |
| 7.36633 | 0.875363 | standard |
| 7.37146 | 0.875369 | standard |
| 7.49446 | 0.298525 | standard |
| 7.49586 | 0.300996 | standard |
| 7.50276 | 0.337519 | standard |
| 7.5043 | 0.335193 | standard |
| 7.61294 | 0.533097 | standard |
| 7.62137 | 0.464775 | standard |
| 7.77017 | 0.61548 | standard |
| 7.77171 | 0.615479 | standard |
| 8.40848 | 0.876779 | standard |
| 8.41351 | 0.875831 | standard |
| 2.9864 | 0.51282 | standard |
| 2.99165 | 1.0 | standard |
| 2.99685 | 0.511111 | standard |
| 3.69295 | 0.510731 | standard |
| 3.6982 | 0.995809 | standard |
| 3.70341 | 0.513212 | standard |
| 7.36691 | 0.864769 | standard |
| 7.37088 | 0.866103 | standard |
| 7.4956 | 0.295039 | standard |
| 7.4968 | 0.297872 | standard |
| 7.50206 | 0.338204 | standard |
| 7.50312 | 0.335959 | standard |
| 7.61393 | 0.522975 | standard |
| 7.62028 | 0.470649 | standard |
| 7.77034 | 0.610214 | standard |
| 7.77154 | 0.610213 | standard |
| 8.40906 | 0.877183 | standard |
| 8.41292 | 0.877183 | standard |