2-(1H-imidazol-1-yl)-5-(trifluoromethyl)pyridine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04347 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H6F3N3/c10-9(11,12)7-1-2-8(14-5-7)15-4-3-13-6-15/h1-6H | |
| Note 1 | 18?19 | |
| Note 2 | 21 is weak (D exchange?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(1H-imidazol-1-yl)-5-(trifluoromethyl)pyridine | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | |
|---|---|---|---|---|---|---|
| 16 | 8.344 | 9.337 | 0 | 0 | 1.535 | 0 |
| 17 | 0 | 7.823 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 7.223 | 0.08 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.867 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 8.831 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 8.519 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.22289 | 0.998994 | standard |
| 7.81499 | 0.491971 | standard |
| 7.83045 | 0.522531 | standard |
| 7.86691 | 1.00058 | standard |
| 8.33532 | 0.344164 | standard |
| 8.33731 | 0.345608 | standard |
| 8.35091 | 0.331304 | standard |
| 8.35273 | 0.329898 | standard |
| 8.51881 | 1.0 | standard |
| 8.82995 | 0.658514 | standard |
| 8.83194 | 0.658514 | standard |
| 7.22284 | 0.859561 | standard |
| 7.68161 | 0.277626 | standard |
| 7.86862 | 1.0 | standard |
| 7.91017 | 0.805537 | standard |
| 8.23928 | 0.417371 | standard |
| 8.26564 | 0.434196 | standard |
| 8.51715 | 0.999223 | standard |
| 8.81735 | 0.601046 | standard |
| 8.84283 | 0.559877 | standard |
| 7.22284 | 0.799785 | standard |
| 7.73383 | 0.304265 | standard |
| 7.86913 | 1.0 | standard |
| 8.26828 | 0.346839 | standard |
| 8.28701 | 0.358838 | standard |
| 8.42642 | 0.21764 | standard |
| 8.44377 | 0.242956 | standard |
| 8.51876 | 0.816692 | standard |
| 8.82145 | 0.547445 | standard |
| 8.83996 | 0.521586 | standard |
| 7.22284 | 0.674216 | standard |
| 7.75812 | 0.277318 | standard |
| 7.86947 | 1.0 | standard |
| 8.28489 | 0.274874 | standard |
| 8.29934 | 0.283053 | standard |
| 8.40193 | 0.18501 | standard |
| 8.41616 | 0.194941 | standard |
| 8.5188 | 0.680861 | standard |
| 8.82367 | 0.45648 | standard |
| 8.83799 | 0.440042 | standard |
| 7.22289 | 0.632259 | standard |
| 7.76594 | 0.266679 | standard |
| 7.86787 | 1.0 | standard |
| 8.29087 | 0.253143 | standard |
| 8.3036 | 0.26008 | standard |
| 8.39473 | 0.176334 | standard |
| 8.40745 | 0.183798 | standard |
| 8.5188 | 0.637169 | standard |
| 8.82447 | 0.427329 | standard |
| 8.83717 | 0.413717 | standard |
| 7.22284 | 0.631509 | standard |
| 7.77203 | 0.271625 | standard |
| 7.86637 | 1.0 | standard |
| 8.29565 | 0.24813 | standard |
| 8.30727 | 0.254563 | standard |
| 8.38902 | 0.178461 | standard |
| 8.40065 | 0.184754 | standard |
| 8.51881 | 0.635523 | standard |
| 8.82508 | 0.425535 | standard |
| 8.8366 | 0.413292 | standard |
| 7.22284 | 0.971153 | standard |
| 7.79843 | 0.454234 | standard |
| 7.84523 | 0.58362 | standard |
| 7.86693 | 1.00004 | standard |
| 8.31868 | 0.356133 | standard |
| 8.32451 | 0.357267 | standard |
| 8.36536 | 0.301334 | standard |
| 8.37119 | 0.300059 | standard |
| 8.51881 | 0.973713 | standard |
| 8.82796 | 0.640875 | standard |
| 8.83394 | 0.640862 | standard |
| 7.22289 | 0.99186 | standard |
| 7.80686 | 0.47641 | standard |
| 7.8379 | 0.544887 | standard |
| 7.8669 | 1.00019 | standard |
| 8.32692 | 0.354662 | standard |
| 8.33074 | 0.355932 | standard |
| 8.35803 | 0.317501 | standard |
| 8.36186 | 0.316093 | standard |
| 8.51881 | 0.994296 | standard |
| 8.82896 | 0.65464 | standard |
| 8.83294 | 0.654636 | standard |
| 7.22284 | 0.996011 | standard |
| 7.81092 | 0.484414 | standard |
| 7.83422 | 0.532352 | standard |
| 7.86696 | 1.0 | standard |
| 8.331 | 0.348304 | standard |
| 8.33399 | 0.349698 | standard |
| 8.35442 | 0.324106 | standard |
| 8.35725 | 0.322682 | standard |
| 8.51881 | 0.997836 | standard |
| 8.8294 | 0.657052 | standard |
| 8.83239 | 0.65705 | standard |
| 7.22284 | 0.99639 | standard |
| 7.8133 | 0.488769 | standard |
| 7.83204 | 0.526025 | standard |
| 7.86691 | 1.0006 | standard |
| 8.3336 | 0.346639 | standard |
| 8.33596 | 0.348047 | standard |
| 8.35223 | 0.324929 | standard |
| 8.35459 | 0.323421 | standard |
| 8.51881 | 0.999005 | standard |
| 8.82972 | 0.659482 | standard |
| 8.83208 | 0.659482 | standard |
| 7.22289 | 0.998994 | standard |
| 7.81499 | 0.491971 | standard |
| 7.83045 | 0.522531 | standard |
| 7.86691 | 1.00058 | standard |
| 8.33532 | 0.344166 | standard |
| 8.33731 | 0.345611 | standard |
| 8.35091 | 0.331306 | standard |
| 8.35273 | 0.3299 | standard |
| 8.51881 | 1.0 | standard |
| 8.82995 | 0.658519 | standard |
| 8.83194 | 0.658518 | standard |
| 7.22289 | 0.9987 | standard |
| 7.81608 | 0.493738 | standard |
| 7.82946 | 0.519701 | standard |
| 7.86691 | 0.999836 | standard |
| 8.33644 | 0.338674 | standard |
| 8.33826 | 0.340219 | standard |
| 8.34985 | 0.329281 | standard |
| 8.35151 | 0.327794 | standard |
| 8.51881 | 1.0 | standard |
| 8.83012 | 0.661821 | standard |
| 8.83178 | 0.66182 | standard |
| 7.22289 | 0.998529 | standard |
| 7.81657 | 0.494588 | standard |
| 7.82897 | 0.518729 | standard |
| 7.86691 | 0.999508 | standard |
| 8.33707 | 0.347488 | standard |
| 8.33853 | 0.348821 | standard |
| 8.34942 | 0.327077 | standard |
| 8.35105 | 0.325525 | standard |
| 8.51881 | 1.0 | standard |
| 8.83009 | 0.656143 | standard |
| 8.83171 | 0.656142 | standard |
| 7.22289 | 0.998343 | standard |
| 7.81697 | 0.495272 | standard |
| 7.82857 | 0.517841 | standard |
| 7.86691 | 0.999197 | standard |
| 8.33744 | 0.345181 | standard |
| 8.33885 | 0.346543 | standard |
| 8.34913 | 0.331943 | standard |
| 8.35055 | 0.330519 | standard |
| 8.51881 | 1.0 | standard |
| 8.83019 | 0.665351 | standard |
| 8.8316 | 0.66535 | standard |
| 7.22289 | 0.997928 | standard |
| 7.81756 | 0.506117 | standard |
| 7.82797 | 0.506424 | standard |
| 7.86691 | 0.998592 | standard |
| 8.33821 | 0.33703 | standard |
| 8.33947 | 0.338489 | standard |
| 8.34851 | 0.338493 | standard |
| 8.34978 | 0.337035 | standard |
| 8.51881 | 1.0 | standard |
| 8.83027 | 0.663597 | standard |
| 8.83153 | 0.663597 | standard |
| 7.22289 | 0.997697 | standard |
| 7.81786 | 0.506125 | standard |
| 7.82768 | 0.506385 | standard |
| 7.86691 | 0.998291 | standard |
| 8.3385 | 0.337845 | standard |
| 8.33968 | 0.339259 | standard |
| 8.34831 | 0.339262 | standard |
| 8.34949 | 0.33785 | standard |
| 8.51881 | 1.0 | standard |
| 8.83036 | 0.665312 | standard |
| 8.83154 | 0.665312 | standard |
| 7.22289 | 0.997454 | standard |
| 7.81816 | 0.506093 | standard |
| 7.82748 | 0.506316 | standard |
| 7.86691 | 0.997989 | standard |
| 8.33879 | 0.33963 | standard |
| 8.33988 | 0.340999 | standard |
| 8.34811 | 0.341002 | standard |
| 8.34919 | 0.339634 | standard |
| 8.51881 | 1.0 | standard |
| 8.83036 | 0.668846 | standard |
| 8.83144 | 0.668846 | standard |
| 7.22289 | 0.995696 | standard |
| 7.81925 | 0.505987 | standard |
| 7.82639 | 0.506087 | standard |
| 7.86691 | 0.996009 | standard |
| 8.33992 | 0.334563 | standard |
| 8.34083 | 0.336088 | standard |
| 8.34705 | 0.336089 | standard |
| 8.34797 | 0.334565 | standard |
| 8.51881 | 1.0 | standard |
| 8.83049 | 0.658752 | standard |
| 8.83141 | 0.658752 | standard |