N4-(4-fluorophenyl)isonicotinamide
Simulation outputs:
|
Parameter | Value | |||||||||
| Field strength | 600.01(MHz) | ||||||||||
| RMSD of the fit | 0.03578 | ||||||||||
| Temperature | 298 K | ||||||||||
| pH | 7.4 | ||||||||||
| InChI | InChI=1S/C12H9FN2O/c13-10-1-3-11(4-2-10)15-12(16)9-5-7-14-8-6-9/h1-8H,(H,15,16) | ||||||||||
| Note 1 | 17,18?19,20 | ||||||||||
| Note 2 | 21,22?23,24 | ||||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N4-(4-fluorophenyl)isonicotinamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | |
|---|---|---|---|---|---|---|---|---|
| 17 | 7.548 | 1.5 | 9.45 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 7.548 | 0 | 9.45 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 7.223 | 1.5 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 7.223 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 7.84 | 1.5 | 6.064 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 7.84 | 0 | 6.064 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 8.734 | 1.5 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.734 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.20838 | 0.46787 | standard |
| 7.22346 | 0.786927 | standard |
| 7.23769 | 0.498241 | standard |
| 7.53636 | 0.515477 | standard |
| 7.54444 | 0.538645 | standard |
| 7.552 | 0.511496 | standard |
| 7.56007 | 0.484746 | standard |
| 7.835 | 0.994315 | standard |
| 7.84495 | 0.999994 | standard |
| 8.72947 | 0.994048 | standard |
| 8.73941 | 1.00002 | standard |
| 6.96008 | 0.202635 | standard |
| 7.20131 | 0.603711 | standard |
| 7.40539 | 0.993002 | standard |
| 7.52831 | 0.551184 | standard |
| 7.6478 | 0.304364 | standard |
| 7.76026 | 0.926584 | standard |
| 7.90843 | 1.0 | standard |
| 8.66596 | 0.989083 | standard |
| 8.8153 | 0.727987 | standard |
| 7.05657 | 0.270015 | standard |
| 7.21452 | 0.650428 | standard |
| 7.35264 | 0.539614 | standard |
| 7.44586 | 0.540363 | standard |
| 7.52791 | 0.541214 | standard |
| 7.60506 | 0.330004 | standard |
| 7.68524 | 0.312271 | standard |
| 7.7875 | 0.828313 | standard |
| 7.88695 | 1.00001 | standard |
| 8.68749 | 0.993722 | standard |
| 8.78692 | 0.815707 | standard |
| 7.10184 | 0.313656 | standard |
| 7.21914 | 0.678306 | standard |
| 7.32318 | 0.514499 | standard |
| 7.46872 | 0.523765 | standard |
| 7.52989 | 0.537584 | standard |
| 7.58724 | 0.366231 | standard |
| 7.64737 | 0.335842 | standard |
| 7.80118 | 0.865796 | standard |
| 7.8757 | 1.0 | standard |
| 8.69872 | 0.996193 | standard |
| 8.77327 | 0.860024 | standard |
| 7.11638 | 0.331882 | standard |
| 7.22034 | 0.692449 | standard |
| 7.31301 | 0.513982 | standard |
| 7.47671 | 0.524876 | standard |
| 7.53101 | 0.540417 | standard |
| 7.58179 | 0.38312 | standard |
| 7.63528 | 0.351816 | standard |
| 7.80566 | 0.878362 | standard |
| 7.87187 | 1.00001 | standard |
| 8.70257 | 0.997042 | standard |
| 8.76879 | 0.873072 | standard |
| 7.12791 | 0.344888 | standard |
| 7.22114 | 0.701125 | standard |
| 7.30469 | 0.511009 | standard |
| 7.48318 | 0.522756 | standard |
| 7.53199 | 0.539315 | standard |
| 7.57766 | 0.395032 | standard |
| 7.62584 | 0.36366 | standard |
| 7.80924 | 0.888862 | standard |
| 7.86882 | 1.0 | standard |
| 8.70566 | 0.997508 | standard |
| 8.76524 | 0.885301 | standard |
| 7.17733 | 0.417252 | standard |
| 7.22348 | 0.748914 | standard |
| 7.26562 | 0.508216 | standard |
| 7.51412 | 0.523086 | standard |
| 7.53844 | 0.543453 | standard |
| 7.56109 | 0.463997 | standard |
| 7.58525 | 0.433917 | standard |
| 7.82487 | 0.967652 | standard |
| 7.8547 | 0.999633 | standard |
| 8.71982 | 1.00005 | standard |
| 8.74954 | 0.967586 | standard |
| 7.19301 | 0.444983 | standard |
| 7.22364 | 0.767482 | standard |
| 7.25184 | 0.506657 | standard |
| 7.52501 | 0.523877 | standard |
| 7.54121 | 0.54518 | standard |
| 7.55633 | 0.490176 | standard |
| 7.57245 | 0.4605 | standard |
| 7.83004 | 0.99562 | standard |
| 7.84982 | 1.00003 | standard |
| 8.72459 | 0.996688 | standard |
| 8.74448 | 0.992668 | standard |
| 7.20077 | 0.455541 | standard |
| 7.22364 | 0.77193 | standard |
| 7.24486 | 0.500836 | standard |
| 7.53069 | 0.51808 | standard |
| 7.54283 | 0.539674 | standard |
| 7.55411 | 0.500006 | standard |
| 7.56622 | 0.471107 | standard |
| 7.83247 | 1.0001 | standard |
| 7.84738 | 0.999745 | standard |
| 8.72703 | 1.00013 | standard |
| 8.74194 | 0.999397 | standard |
| 7.20533 | 0.463076 | standard |
| 7.2235 | 0.781945 | standard |
| 7.24054 | 0.499634 | standard |
| 7.53407 | 0.515084 | standard |
| 7.54378 | 0.537937 | standard |
| 7.55287 | 0.506097 | standard |
| 7.56255 | 0.478411 | standard |
| 7.83403 | 1.00001 | standard |
| 7.84592 | 0.999329 | standard |
| 8.7285 | 0.999521 | standard |
| 8.74049 | 0.994825 | standard |
| 7.20838 | 0.467708 | standard |
| 7.22346 | 0.787001 | standard |
| 7.23769 | 0.498223 | standard |
| 7.53636 | 0.515354 | standard |
| 7.54444 | 0.538597 | standard |
| 7.552 | 0.511413 | standard |
| 7.56007 | 0.484532 | standard |
| 7.835 | 0.994339 | standard |
| 7.84495 | 1.00002 | standard |
| 8.72947 | 0.994248 | standard |
| 8.73941 | 0.999944 | standard |
| 7.21044 | 0.470634 | standard |
| 7.22266 | 0.755221 | standard |
| 7.22362 | 0.763037 | standard |
| 7.23573 | 0.494557 | standard |
| 7.53802 | 0.513855 | standard |
| 7.54495 | 0.537695 | standard |
| 7.55139 | 0.516024 | standard |
| 7.55832 | 0.488339 | standard |
| 7.83579 | 1.00013 | standard |
| 7.84427 | 0.993389 | standard |
| 8.73026 | 1.00006 | standard |
| 8.73873 | 0.993341 | standard |
| 7.21133 | 0.476256 | standard |
| 7.22284 | 0.774841 | standard |
| 7.22345 | 0.778387 | standard |
| 7.23484 | 0.492576 | standard |
| 7.53864 | 0.508782 | standard |
| 7.54511 | 0.534165 | standard |
| 7.55113 | 0.51841 | standard |
| 7.55759 | 0.493052 | standard |
| 7.83608 | 0.999959 | standard |
| 7.84397 | 1.00026 | standard |
| 8.73044 | 0.993802 | standard |
| 8.73844 | 0.992484 | standard |
| 7.21207 | 0.476409 | standard |
| 7.22286 | 0.775395 | standard |
| 7.22342 | 0.778728 | standard |
| 7.2341 | 0.491659 | standard |
| 7.53924 | 0.508198 | standard |
| 7.5453 | 0.533624 | standard |
| 7.55094 | 0.519582 | standard |
| 7.557 | 0.493912 | standard |
| 7.83627 | 0.992492 | standard |
| 7.84378 | 0.992504 | standard |
| 8.73074 | 1.00042 | standard |
| 8.73814 | 0.99935 | standard |
| 7.21334 | 0.478012 | standard |
| 7.22289 | 0.773745 | standard |
| 7.22344 | 0.776756 | standard |
| 7.23294 | 0.491591 | standard |
| 7.54027 | 0.507565 | standard |
| 7.54566 | 0.53349 | standard |
| 7.55059 | 0.521145 | standard |
| 7.55597 | 0.494955 | standard |
| 7.83666 | 0.993043 | standard |
| 7.84328 | 1.00068 | standard |
| 8.73113 | 0.991996 | standard |
| 8.73775 | 0.992003 | standard |
| 7.21387 | 0.482386 | standard |
| 7.22336 | 0.790973 | standard |
| 7.2324 | 0.494327 | standard |
| 7.5406 | 0.508108 | standard |
| 7.5457 | 0.533797 | standard |
| 7.55054 | 0.521748 | standard |
| 7.55564 | 0.496592 | standard |
| 7.83686 | 1.00121 | standard |
| 7.8432 | 0.992401 | standard |
| 8.73132 | 1.00052 | standard |
| 8.73756 | 1.00053 | standard |
| 7.21439 | 0.482296 | standard |
| 7.22341 | 0.78786 | standard |
| 7.23199 | 0.491016 | standard |
| 7.54103 | 0.510481 | standard |
| 7.54588 | 0.536172 | standard |
| 7.55037 | 0.522681 | standard |
| 7.55522 | 0.497246 | standard |
| 7.83706 | 1.00126 | standard |
| 7.843 | 0.991625 | standard |
| 8.73152 | 1.00126 | standard |
| 8.73747 | 0.993022 | standard |
| 7.21642 | 0.483497 | standard |
| 7.22306 | 0.782308 | standard |
| 7.22333 | 0.782615 | standard |
| 7.22996 | 0.485122 | standard |
| 7.54257 | 0.503253 | standard |
| 7.5463 | 0.527925 | standard |
| 7.54985 | 0.52638 | standard |
| 7.55358 | 0.501393 | standard |
| 7.83774 | 0.992081 | standard |
| 7.84232 | 0.992082 | standard |
| 8.73221 | 1.00299 | standard |
| 8.73678 | 0.991613 | standard |