3-Pyridin-4-ylaniline
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02030 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H10N2/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-8H,12H2 | |
| Note 1 | 19,20?17,18 | |
| Note 2 | 15?16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-Pyridin-4-ylaniline | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | |
|---|---|---|---|---|---|---|---|---|
| 14 | 7.381 | 8.588 | 8.588 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 6.959 | 0 | 0 | 0 | 0 | 0 | 1.547 |
| 16 | 0 | 0 | 7.245 | 0 | 0 | 0 | 0 | 1.547 |
| 17 | 0 | 0 | 0 | 7.716 | 1.5 | 5.971 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 7.716 | 0 | 5.971 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 8.564 | 1.5 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 8.564 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.221 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.95227 | 0.424325 | standard |
| 6.96635 | 0.451092 | standard |
| 7.22145 | 0.795095 | standard |
| 7.23724 | 0.434873 | standard |
| 7.25166 | 0.490025 | standard |
| 7.36729 | 0.309917 | standard |
| 7.38154 | 0.518931 | standard |
| 7.39572 | 0.241358 | standard |
| 7.71119 | 1.00013 | standard |
| 7.7207 | 0.995485 | standard |
| 8.55924 | 0.995823 | standard |
| 8.56874 | 0.995822 | standard |
| 6.84479 | 0.134086 | standard |
| 7.05586 | 0.316765 | standard |
| 7.26214 | 1.0 | standard |
| 7.44596 | 0.223402 | standard |
| 7.6397 | 0.487322 | standard |
| 7.78099 | 0.600816 | standard |
| 8.49869 | 0.588071 | standard |
| 8.64054 | 0.444358 | standard |
| 6.88638 | 0.210676 | standard |
| 7.00845 | 0.369701 | standard |
| 7.28378 | 1.0 | standard |
| 7.41394 | 0.285501 | standard |
| 7.56806 | 0.131478 | standard |
| 7.6661 | 0.634293 | standard |
| 7.76061 | 0.752542 | standard |
| 8.51929 | 0.744925 | standard |
| 8.61371 | 0.619864 | standard |
| 6.90551 | 0.315724 | standard |
| 7.00048 | 0.493173 | standard |
| 7.22287 | 0.937667 | standard |
| 7.27995 | 0.988238 | standard |
| 7.40184 | 0.391231 | standard |
| 7.50891 | 0.135801 | standard |
| 7.67911 | 0.876101 | standard |
| 7.74988 | 1.0 | standard |
| 8.52998 | 0.993622 | standard |
| 8.6008 | 0.866199 | standard |
| 6.91162 | 0.32858 | standard |
| 6.99738 | 0.492426 | standard |
| 7.22187 | 0.916744 | standard |
| 7.27459 | 0.882923 | standard |
| 7.3027 | 0.749762 | standard |
| 7.39823 | 0.397981 | standard |
| 7.49319 | 0.136751 | standard |
| 7.68335 | 0.888462 | standard |
| 7.74629 | 1.0 | standard |
| 8.53364 | 0.995117 | standard |
| 8.59657 | 0.881341 | standard |
| 6.91638 | 0.337673 | standard |
| 6.99474 | 0.489836 | standard |
| 7.22109 | 0.909888 | standard |
| 7.27214 | 0.816126 | standard |
| 7.31276 | 0.622681 | standard |
| 7.39545 | 0.406015 | standard |
| 7.48093 | 0.139619 | standard |
| 7.68672 | 0.899305 | standard |
| 7.74333 | 1.0 | standard |
| 8.53657 | 0.995718 | standard |
| 8.5932 | 0.893605 | standard |
| 6.93755 | 0.347428 | standard |
| 6.97931 | 0.404157 | standard |
| 7.22117 | 1.0 | standard |
| 7.26184 | 0.520115 | standard |
| 7.34358 | 0.315877 | standard |
| 7.38482 | 0.38621 | standard |
| 7.42792 | 0.148061 | standard |
| 7.70159 | 0.815006 | standard |
| 7.72992 | 0.859199 | standard |
| 8.55001 | 0.858347 | standard |
| 8.57831 | 0.814351 | standard |
| 6.94491 | 0.416195 | standard |
| 6.97295 | 0.459817 | standard |
| 7.22498 | 1.00001 | standard |
| 7.25718 | 0.547868 | standard |
| 7.35486 | 0.344728 | standard |
| 7.38309 | 0.491664 | standard |
| 7.41098 | 0.205973 | standard |
| 7.70641 | 0.978525 | standard |
| 7.72531 | 0.991866 | standard |
| 8.55462 | 0.993413 | standard |
| 8.57353 | 0.977721 | standard |
| 6.94864 | 0.42038 | standard |
| 6.96968 | 0.457039 | standard |
| 7.22172 | 0.832924 | standard |
| 7.23162 | 0.545239 | standard |
| 7.25452 | 0.519055 | standard |
| 7.36086 | 0.326716 | standard |
| 7.38215 | 0.508807 | standard |
| 7.40333 | 0.224726 | standard |
| 7.70885 | 0.99523 | standard |
| 7.72295 | 0.997523 | standard |
| 8.55699 | 1.0 | standard |
| 8.57108 | 0.994594 | standard |
| 6.9508 | 0.422351 | standard |
| 6.96773 | 0.454518 | standard |
| 7.22147 | 0.80576 | standard |
| 7.23525 | 0.4558 | standard |
| 7.25284 | 0.500271 | standard |
| 7.36467 | 0.317008 | standard |
| 7.38178 | 0.515519 | standard |
| 7.39878 | 0.235035 | standard |
| 7.71026 | 1.00001 | standard |
| 7.72153 | 0.999211 | standard |
| 8.5583 | 0.998489 | standard |
| 8.56968 | 0.998488 | standard |
| 6.95227 | 0.424326 | standard |
| 6.96635 | 0.451094 | standard |
| 7.22145 | 0.795096 | standard |
| 7.23724 | 0.434874 | standard |
| 7.25166 | 0.490027 | standard |
| 7.36729 | 0.309917 | standard |
| 7.38154 | 0.518928 | standard |
| 7.39572 | 0.241358 | standard |
| 7.71119 | 1.00013 | standard |
| 7.7207 | 0.995485 | standard |
| 8.55924 | 0.995823 | standard |
| 8.56874 | 0.995822 | standard |
| 6.95332 | 0.424563 | standard |
| 6.96537 | 0.449423 | standard |
| 7.22139 | 0.788443 | standard |
| 7.23854 | 0.425514 | standard |
| 7.25082 | 0.482668 | standard |
| 7.36917 | 0.304039 | standard |
| 7.38139 | 0.518276 | standard |
| 7.3936 | 0.246005 | standard |
| 7.71185 | 0.995786 | standard |
| 7.71994 | 1.00008 | standard |
| 8.55989 | 0.995684 | standard |
| 8.56798 | 0.999978 | standard |
| 6.9537 | 0.435482 | standard |
| 6.965 | 0.440915 | standard |
| 7.22141 | 0.787285 | standard |
| 7.23903 | 0.423521 | standard |
| 7.25047 | 0.475556 | standard |
| 7.36997 | 0.296657 | standard |
| 7.38134 | 0.520167 | standard |
| 7.39271 | 0.251765 | standard |
| 7.71213 | 0.992859 | standard |
| 7.71976 | 0.992856 | standard |
| 8.56018 | 0.994209 | standard |
| 8.5677 | 1.00002 | standard |
| 6.95406 | 0.437168 | standard |
| 6.96464 | 0.442277 | standard |
| 7.22144 | 0.786054 | standard |
| 7.23941 | 0.41739 | standard |
| 7.25014 | 0.470241 | standard |
| 7.37066 | 0.294993 | standard |
| 7.38134 | 0.52024 | standard |
| 7.39202 | 0.25289 | standard |
| 7.71242 | 1.0 | standard |
| 7.71947 | 0.998742 | standard |
| 8.56047 | 0.998667 | standard |
| 8.56751 | 0.999924 | standard |
| 6.95465 | 0.438622 | standard |
| 6.96405 | 0.443172 | standard |
| 7.22141 | 0.788915 | standard |
| 7.24017 | 0.424182 | standard |
| 7.24967 | 0.474435 | standard |
| 7.37175 | 0.293932 | standard |
| 7.38124 | 0.523238 | standard |
| 7.39073 | 0.256286 | standard |
| 7.7128 | 1.00012 | standard |
| 7.71909 | 1.00011 | standard |
| 8.56084 | 1.00005 | standard |
| 8.56714 | 1.00005 | standard |
| 6.95493 | 0.434013 | standard |
| 6.96382 | 0.438302 | standard |
| 7.22142 | 0.78401 | standard |
| 7.24045 | 0.423754 | standard |
| 7.24945 | 0.472081 | standard |
| 7.37224 | 0.292041 | standard |
| 7.38124 | 0.521931 | standard |
| 7.39024 | 0.256462 | standard |
| 7.71299 | 1.00022 | standard |
| 7.7189 | 1.00022 | standard |
| 8.56103 | 1.00017 | standard |
| 8.56695 | 1.00017 | standard |
| 6.95514 | 0.439158 | standard |
| 6.9636 | 0.433987 | standard |
| 7.22141 | 0.784223 | standard |
| 7.24072 | 0.424435 | standard |
| 7.24923 | 0.46154 | standard |
| 7.37264 | 0.290107 | standard |
| 7.38124 | 0.52068 | standard |
| 7.38974 | 0.256805 | standard |
| 7.71307 | 0.992567 | standard |
| 7.71882 | 0.992566 | standard |
| 8.56112 | 0.992659 | standard |
| 8.56676 | 1.00039 | standard |
| 6.95618 | 0.434221 | standard |
| 6.96263 | 0.434225 | standard |
| 7.22138 | 0.776724 | standard |
| 7.24182 | 0.419552 | standard |
| 7.24831 | 0.456353 | standard |
| 7.37451 | 0.283832 | standard |
| 7.38114 | 0.519133 | standard |
| 7.38772 | 0.259821 | standard |
| 7.71373 | 0.989908 | standard |
| 7.71816 | 0.989908 | standard |
| 8.56178 | 0.99225 | standard |
| 8.5661 | 1.00021 | standard |