4-Chlorobenzonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.21037 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H4ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H | |
| Note 1 | 10,11?12,13 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Chlorobenzonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 10 | 11 | 12 | 13 | |
|---|---|---|---|---|
| 10 | 7.593 | 1.5 | 7.918 | 0 |
| 11 | 0 | 7.593 | 0 | 7.918 |
| 12 | 0 | 0 | 7.756 | 1.5 |
| 13 | 0 | 0 | 0 | 7.756 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.58663 | 0.859511 | standard |
| 7.59969 | 1.00051 | standard |
| 7.74938 | 1.00045 | standard |
| 7.76248 | 0.857733 | standard |
| 7.4453 | 0.113694 | standard |
| 7.65216 | 1.0 | standard |
| 7.69696 | 0.999447 | standard |
| 7.9038 | 0.113668 | standard |
| 7.50282 | 0.225134 | standard |
| 7.63772 | 1.0 | standard |
| 7.71134 | 0.999805 | standard |
| 7.84625 | 0.225139 | standard |
| 7.52958 | 0.321909 | standard |
| 7.62972 | 0.999895 | standard |
| 7.71939 | 1.0 | standard |
| 7.81949 | 0.321927 | standard |
| 7.538 | 0.363605 | standard |
| 7.62668 | 0.999638 | standard |
| 7.72239 | 1.00001 | standard |
| 7.81107 | 0.363609 | standard |
| 7.54457 | 0.401511 | standard |
| 7.62415 | 1.0 | standard |
| 7.72492 | 0.999992 | standard |
| 7.80458 | 0.401565 | standard |
| 7.57132 | 0.630978 | standard |
| 7.61078 | 0.999015 | standard |
| 7.73839 | 1.00001 | standard |
| 7.77775 | 0.631048 | standard |
| 7.57925 | 0.734798 | standard |
| 7.60542 | 1.00004 | standard |
| 7.74365 | 0.999982 | standard |
| 7.76985 | 0.735972 | standard |
| 7.58299 | 0.793331 | standard |
| 7.60264 | 0.998874 | standard |
| 7.7465 | 1.00022 | standard |
| 7.76608 | 0.793423 | standard |
| 7.58515 | 0.831609 | standard |
| 7.60087 | 1.00018 | standard |
| 7.7482 | 1.00018 | standard |
| 7.76392 | 0.831609 | standard |
| 7.58663 | 0.859509 | standard |
| 7.59969 | 1.00051 | standard |
| 7.74938 | 1.00045 | standard |
| 7.76248 | 0.857731 | standard |
| 7.5876 | 0.874282 | standard |
| 7.5988 | 1.00089 | standard |
| 7.75027 | 1.0008 | standard |
| 7.76146 | 0.878158 | standard |
| 7.58799 | 0.876729 | standard |
| 7.59851 | 0.996197 | standard |
| 7.75066 | 1.00092 | standard |
| 7.76107 | 0.882272 | standard |
| 7.58839 | 0.888462 | standard |
| 7.59811 | 0.999964 | standard |
| 7.75096 | 1.00127 | standard |
| 7.76078 | 0.883725 | standard |
| 7.58888 | 0.902646 | standard |
| 7.59762 | 1.00111 | standard |
| 7.75145 | 1.0011 | standard |
| 7.76019 | 0.901119 | standard |
| 7.58918 | 0.904468 | standard |
| 7.59743 | 0.999249 | standard |
| 7.75164 | 1.00112 | standard |
| 7.75989 | 0.904488 | standard |
| 7.58938 | 0.910834 | standard |
| 7.59723 | 1.00132 | standard |
| 7.75184 | 0.993421 | standard |
| 7.75969 | 0.910962 | standard |
| 7.59036 | 0.931144 | standard |
| 7.59634 | 1.00148 | standard |
| 7.75272 | 0.990623 | standard |
| 7.75882 | 0.923263 | standard |