2-Chloro-6-(1H-imidazol-1-yl)benzonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03686 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H6ClN3/c11-9-2-1-3-10(8(9)6-12)14-5-4-13-7-14/h1-5,7H | |
| Note 1 | 20?very weak at 8.1ppm (D exchange?) | |
| Note 2 | 16?17 | |
| Note 3 | 18?19 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Chloro-6-(1H-imidazol-1-yl)benzonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | 17 | 18 | 19 | 20 | |
|---|---|---|---|---|---|---|
| 15 | 7.812 | 9.117 | 9.117 | 0 | 0 | 0 |
| 16 | 0 | 7.758 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 7.578 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.243 | 0.08 | 0.4 |
| 19 | 0 | 0 | 0 | 0 | 7.565 | 0.4 |
| 20 | 0 | 0 | 0 | 0 | 0 | 8.095 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.243 | 0.95848 | standard |
| 7.56479 | 1.00065 | standard |
| 7.57025 | 0.554512 | standard |
| 7.58521 | 0.540045 | standard |
| 7.74909 | 0.369 | standard |
| 7.76424 | 0.638432 | standard |
| 7.79783 | 0.353379 | standard |
| 7.81288 | 0.48054 | standard |
| 7.82797 | 0.183575 | standard |
| 8.0945 | 0.931215 | standard |
| 7.243 | 0.57744 | standard |
| 7.3797 | 0.0737293 | standard |
| 7.56556 | 0.735818 | standard |
| 7.65053 | 0.536444 | standard |
| 7.7484 | 1.0 | standard |
| 7.82211 | 0.251515 | standard |
| 7.93743 | 0.102343 | standard |
| 8.09467 | 0.564855 | standard |
| 7.24298 | 0.696984 | standard |
| 7.37742 | 0.0326901 | standard |
| 7.46884 | 0.116464 | standard |
| 7.56576 | 0.79441 | standard |
| 7.63452 | 0.417523 | standard |
| 7.75616 | 1.0 | standard |
| 7.80137 | 0.345451 | standard |
| 7.87504 | 0.174906 | standard |
| 8.09457 | 0.677068 | standard |
| 7.24298 | 0.747441 | standard |
| 7.42771 | 0.0275571 | standard |
| 7.50436 | 0.161944 | standard |
| 7.56498 | 0.817741 | standard |
| 7.62309 | 0.371489 | standard |
| 7.68994 | 0.206973 | standard |
| 7.76201 | 1.0 | standard |
| 7.79024 | 0.415527 | standard |
| 7.8508 | 0.227154 | standard |
| 7.95816 | 0.0463166 | standard |
| 8.09457 | 0.724617 | standard |
| 7.24298 | 0.762647 | standard |
| 7.44313 | 0.026768 | standard |
| 7.51503 | 0.182296 | standard |
| 7.56479 | 0.829957 | standard |
| 7.58945 | 0.361941 | standard |
| 7.61889 | 0.363924 | standard |
| 7.69267 | 0.224396 | standard |
| 7.76409 | 1.0 | standard |
| 7.84384 | 0.244042 | standard |
| 7.9404 | 0.0489836 | standard |
| 8.09457 | 0.74075 | standard |
| 7.24298 | 0.77846 | standard |
| 7.45518 | 0.0261581 | standard |
| 7.52304 | 0.201624 | standard |
| 7.56475 | 0.843023 | standard |
| 7.59221 | 0.347049 | standard |
| 7.61549 | 0.360433 | standard |
| 7.6988 | 0.16384 | standard |
| 7.76587 | 1.0 | standard |
| 7.83865 | 0.257779 | standard |
| 7.92633 | 0.0528246 | standard |
| 8.09458 | 0.754205 | standard |
| 7.24298 | 0.886132 | standard |
| 7.50299 | 0.0173305 | standard |
| 7.56445 | 1.0 | standard |
| 7.59693 | 0.427092 | standard |
| 7.6493 | 0.0316094 | standard |
| 7.72905 | 0.163007 | standard |
| 7.77503 | 0.741482 | standard |
| 7.8204 | 0.337734 | standard |
| 7.86523 | 0.0982446 | standard |
| 8.0945 | 0.856839 | standard |
| 7.243 | 0.738918 | standard |
| 7.56436 | 1.00002 | standard |
| 7.59126 | 0.404706 | standard |
| 7.64009 | 0.0102984 | standard |
| 7.73889 | 0.184741 | standard |
| 7.76857 | 0.543082 | standard |
| 7.78738 | 0.363646 | standard |
| 7.81617 | 0.3187 | standard |
| 7.84601 | 0.105359 | standard |
| 8.0945 | 0.716171 | standard |
| 7.24298 | 0.745185 | standard |
| 7.56521 | 1.00006 | standard |
| 7.58843 | 0.418677 | standard |
| 7.74406 | 0.232127 | standard |
| 7.76664 | 0.52859 | standard |
| 7.79217 | 0.318015 | standard |
| 7.81436 | 0.348551 | standard |
| 7.83679 | 0.122506 | standard |
| 8.0945 | 0.71815 | standard |
| 7.24298 | 0.90514 | standard |
| 7.56489 | 1.00037 | standard |
| 7.58655 | 0.512006 | standard |
| 7.74712 | 0.324573 | standard |
| 7.76523 | 0.625342 | standard |
| 7.79554 | 0.354891 | standard |
| 7.81344 | 0.44435 | standard |
| 7.83144 | 0.163164 | standard |
| 8.0945 | 0.871485 | standard |
| 7.243 | 0.958479 | standard |
| 7.56479 | 1.00065 | standard |
| 7.57025 | 0.554514 | standard |
| 7.58521 | 0.540045 | standard |
| 7.74909 | 0.368998 | standard |
| 7.76424 | 0.638433 | standard |
| 7.79783 | 0.353352 | standard |
| 7.81291 | 0.478555 | standard |
| 7.82797 | 0.183603 | standard |
| 8.0945 | 0.931215 | standard |
| 7.24302 | 0.976318 | standard |
| 7.56479 | 1.00064 | standard |
| 7.5714 | 0.534774 | standard |
| 7.58427 | 0.548224 | standard |
| 7.75042 | 0.396917 | standard |
| 7.7634 | 0.635416 | standard |
| 7.79961 | 0.346222 | standard |
| 7.81258 | 0.496768 | standard |
| 7.82549 | 0.196776 | standard |
| 8.0945 | 0.954621 | standard |
| 7.24298 | 0.995702 | standard |
| 7.56479 | 1.00081 | standard |
| 7.57186 | 0.529912 | standard |
| 7.58388 | 0.551602 | standard |
| 7.75091 | 0.408592 | standard |
| 7.76306 | 0.636636 | standard |
| 7.80041 | 0.344092 | standard |
| 7.81244 | 0.5062 | standard |
| 7.8245 | 0.202759 | standard |
| 8.0945 | 0.957228 | standard |
| 7.24298 | 0.984337 | standard |
| 7.56474 | 1.00001 | standard |
| 7.57221 | 0.522298 | standard |
| 7.58353 | 0.547735 | standard |
| 7.75136 | 0.41394 | standard |
| 7.76276 | 0.625067 | standard |
| 7.801 | 0.336402 | standard |
| 7.81235 | 0.504343 | standard |
| 7.82371 | 0.20464 | standard |
| 8.09449 | 0.954736 | standard |
| 7.243 | 0.983319 | standard |
| 7.56479 | 1.00152 | standard |
| 7.57291 | 0.515193 | standard |
| 7.58293 | 0.54365 | standard |
| 7.75215 | 0.424612 | standard |
| 7.76226 | 0.61255 | standard |
| 7.80209 | 0.327505 | standard |
| 7.81215 | 0.506539 | standard |
| 7.82222 | 0.210248 | standard |
| 8.0945 | 0.952446 | standard |
| 7.24302 | 0.992133 | standard |
| 7.56479 | 1.0017 | standard |
| 7.57316 | 0.517058 | standard |
| 7.58269 | 0.546077 | standard |
| 7.75245 | 0.431445 | standard |
| 7.76207 | 0.61059 | standard |
| 7.80259 | 0.325544 | standard |
| 7.81215 | 0.51013 | standard |
| 7.82172 | 0.213786 | standard |
| 8.0945 | 0.950622 | standard |
| 7.24302 | 0.993511 | standard |
| 7.56479 | 1.00186 | standard |
| 7.57341 | 0.517142 | standard |
| 7.58244 | 0.546261 | standard |
| 7.75275 | 0.437922 | standard |
| 7.76187 | 0.609093 | standard |
| 7.80298 | 0.323989 | standard |
| 7.81205 | 0.513618 | standard |
| 7.82113 | 0.217199 | standard |
| 8.09449 | 0.964355 | standard |
| 7.24298 | 0.995649 | standard |
| 7.56479 | 1.00329 | standard |
| 7.57446 | 0.51605 | standard |
| 7.5815 | 0.542357 | standard |
| 7.75398 | 0.458878 | standard |
| 7.76097 | 0.588986 | standard |
| 7.80487 | 0.310177 | standard |
| 7.81191 | 0.519177 | standard |
| 7.81885 | 0.2279 | standard |
| 8.0945 | 0.948371 | standard |