2-Hydroxy-6-(2-thienyl)-4-(trifluoromethyl)nicotinonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02264 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H5F3N2OS/c12-11(13,14)7-4-8(9-2-1-3-18-9)16-10(17)6(7)5-15/h1-4H,(H,16,17) | |
| Note 1 | 20?21 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Hydroxy-6-(2-thienyl)-4-(trifluoromethyl)nicotinonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 19 | 20 | 21 | 22 | |
|---|---|---|---|---|
| 19 | 7.217 | 5.517 | 3.815 | 0 |
| 20 | 0 | 7.65 | 0 | 0 |
| 21 | 0 | 0 | 7.804 | 0 |
| 22 | 0 | 0 | 0 | 7.287 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.20959 | 0.271917 | standard |
| 7.21611 | 0.336206 | standard |
| 7.21858 | 0.344036 | standard |
| 7.22508 | 0.28303 | standard |
| 7.28652 | 1.0 | standard |
| 7.64548 | 0.525927 | standard |
| 7.65469 | 0.505378 | standard |
| 7.80102 | 0.532179 | standard |
| 7.80732 | 0.532169 | standard |
| 7.08899 | 0.162855 | standard |
| 7.22981 | 0.410688 | standard |
| 7.28813 | 1.0 | standard |
| 7.59234 | 0.570453 | standard |
| 7.75842 | 0.626404 | standard |
| 7.85421 | 0.39515 | standard |
| 7.13422 | 0.160936 | standard |
| 7.20039 | 0.255105 | standard |
| 7.22509 | 0.307604 | standard |
| 7.28687 | 1.00001 | standard |
| 7.60907 | 0.460803 | standard |
| 7.70072 | 0.330736 | standard |
| 7.77448 | 0.446341 | standard |
| 7.83698 | 0.360909 | standard |
| 7.15601 | 0.200888 | standard |
| 7.20531 | 0.298059 | standard |
| 7.22368 | 0.336846 | standard |
| 7.28558 | 1.00001 | standard |
| 7.61836 | 0.514561 | standard |
| 7.68707 | 0.392785 | standard |
| 7.7816 | 0.49973 | standard |
| 7.82857 | 0.43304 | standard |
| 7.16319 | 0.217672 | standard |
| 7.2069 | 0.315495 | standard |
| 7.22322 | 0.349808 | standard |
| 7.28615 | 1.00001 | standard |
| 7.62167 | 0.543384 | standard |
| 7.68275 | 0.418573 | standard |
| 7.78393 | 0.52977 | standard |
| 7.82583 | 0.459949 | standard |
| 7.16879 | 0.227628 | standard |
| 7.20811 | 0.323996 | standard |
| 7.22282 | 0.354328 | standard |
| 7.26351 | 0.450564 | standard |
| 7.28636 | 1.00001 | standard |
| 7.62429 | 0.552655 | standard |
| 7.67924 | 0.439831 | standard |
| 7.78585 | 0.540991 | standard |
| 7.82357 | 0.480775 | standard |
| 7.19361 | 0.254982 | standard |
| 7.21335 | 0.337913 | standard |
| 7.22049 | 0.350893 | standard |
| 7.24012 | 0.311228 | standard |
| 7.28652 | 1.0 | standard |
| 7.63672 | 0.544546 | standard |
| 7.66424 | 0.483722 | standard |
| 7.79482 | 0.545584 | standard |
| 7.81371 | 0.5151 | standard |
| 7.2017 | 0.262308 | standard |
| 7.21476 | 0.338554 | standard |
| 7.21957 | 0.346815 | standard |
| 7.23269 | 0.296216 | standard |
| 7.28652 | 1.0 | standard |
| 7.64103 | 0.535644 | standard |
| 7.65944 | 0.494734 | standard |
| 7.79787 | 0.54177 | standard |
| 7.81046 | 0.521478 | standard |
| 7.20564 | 0.269284 | standard |
| 7.21557 | 0.338508 | standard |
| 7.21907 | 0.349934 | standard |
| 7.22894 | 0.286443 | standard |
| 7.28652 | 1.0 | standard |
| 7.6433 | 0.530915 | standard |
| 7.65706 | 0.500157 | standard |
| 7.79945 | 0.531929 | standard |
| 7.80889 | 0.531894 | standard |
| 7.20801 | 0.270809 | standard |
| 7.21586 | 0.334791 | standard |
| 7.21885 | 0.344264 | standard |
| 7.22666 | 0.284287 | standard |
| 7.28652 | 1.0 | standard |
| 7.64459 | 0.528059 | standard |
| 7.65558 | 0.503424 | standard |
| 7.80034 | 0.531935 | standard |
| 7.80791 | 0.531917 | standard |
| 7.20959 | 0.271918 | standard |
| 7.21611 | 0.336209 | standard |
| 7.21858 | 0.344038 | standard |
| 7.22508 | 0.283031 | standard |
| 7.28652 | 1.0 | standard |
| 7.64548 | 0.525928 | standard |
| 7.65469 | 0.505378 | standard |
| 7.80102 | 0.53218 | standard |
| 7.80732 | 0.53217 | standard |
| 7.21077 | 0.277318 | standard |
| 7.21639 | 0.344009 | standard |
| 7.21838 | 0.344034 | standard |
| 7.224 | 0.277485 | standard |
| 7.28652 | 1.0 | standard |
| 7.64618 | 0.515974 | standard |
| 7.654 | 0.515982 | standard |
| 7.80142 | 0.532075 | standard |
| 7.80683 | 0.532068 | standard |
| 7.21117 | 0.276803 | standard |
| 7.21648 | 0.34564 | standard |
| 7.21829 | 0.34566 | standard |
| 7.2236 | 0.276938 | standard |
| 7.28652 | 1.0 | standard |
| 7.64637 | 0.515879 | standard |
| 7.6537 | 0.515886 | standard |
| 7.80161 | 0.532491 | standard |
| 7.80663 | 0.532486 | standard |
| 7.21156 | 0.277115 | standard |
| 7.21644 | 0.338713 | standard |
| 7.21833 | 0.338732 | standard |
| 7.22321 | 0.277226 | standard |
| 7.28652 | 1.0 | standard |
| 7.64657 | 0.515617 | standard |
| 7.6535 | 0.515622 | standard |
| 7.80181 | 0.532266 | standard |
| 7.80653 | 0.532262 | standard |
| 7.21225 | 0.276945 | standard |
| 7.21663 | 0.341925 | standard |
| 7.21824 | 0.34232 | standard |
| 7.22252 | 0.278005 | standard |
| 7.28652 | 1.0 | standard |
| 7.64697 | 0.515747 | standard |
| 7.6531 | 0.51575 | standard |
| 7.80201 | 0.531817 | standard |
| 7.80624 | 0.531814 | standard |
| 7.21255 | 0.277663 | standard |
| 7.21663 | 0.342071 | standard |
| 7.21814 | 0.341685 | standard |
| 7.22232 | 0.276708 | standard |
| 7.28652 | 1.0 | standard |
| 7.64717 | 0.516148 | standard |
| 7.65291 | 0.516151 | standard |
| 7.8021 | 0.53144 | standard |
| 7.80614 | 0.531438 | standard |
| 7.21275 | 0.276607 | standard |
| 7.21672 | 0.342314 | standard |
| 7.21815 | 0.342735 | standard |
| 7.22202 | 0.277738 | standard |
| 7.28652 | 1.0 | standard |
| 7.64726 | 0.515652 | standard |
| 7.65281 | 0.515655 | standard |
| 7.8022 | 0.531372 | standard |
| 7.80604 | 0.53137 | standard |
| 7.21383 | 0.276532 | standard |
| 7.2169 | 0.342631 | standard |
| 7.21797 | 0.342635 | standard |
| 7.22104 | 0.276557 | standard |
| 7.28652 | 1.0 | standard |
| 7.64796 | 0.516469 | standard |
| 7.65211 | 0.51647 | standard |
| 7.8027 | 0.533475 | standard |
| 7.80555 | 0.533474 | standard |