Benzonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.01415 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Benzonitrile | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 9 | 10 | 11 | 12 | 13 | |
|---|---|---|---|---|---|
| 9 | 7.715 | 7.5 | 0 | 0 | 7.5 |
| 10 | 0 | 7.56 | 7.5 | 0 | 0 |
| 11 | 0 | 0 | 7.777 | 0 | 0 |
| 12 | 0 | 0 | 0 | 7.777 | 7.5 |
| 13 | 0 | 0 | 0 | 0 | 7.56 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| -0.297021 | 1.125e-06 | standard |
| 7.53999 | 0.398775 | standard |
| 7.55858 | 0.906755 | standard |
| 7.57721 | 0.581737 | standard |
| 7.6971 | 0.305994 | standard |
| 7.71567 | 0.447424 | standard |
| 7.73425 | 0.210044 | standard |
| 7.76783 | 1.0001 | standard |
| 7.78641 | 0.849924 | standard |
| -0.989243 | 5.6125e-05 | standard |
| 7.6518 | 1.0 | standard |
| -0.992516 | 3.5125e-05 | standard |
| 7.44328 | 0.0987371 | standard |
| 7.63752 | 1.0 | standard |
| 7.73157 | 0.912871 | standard |
| 7.82312 | 0.269895 | standard |
| 7.84409 | 0.266507 | standard |
| -0.996682 | 2.4125e-05 | standard |
| 7.46203 | 0.135395 | standard |
| 7.53755 | 0.372769 | standard |
| 7.62554 | 0.863409 | standard |
| 7.73963 | 1.0 | standard |
| 7.8292 | 0.387883 | standard |
| -0.962264 | 1.9125e-05 | standard |
| 7.47033 | 0.152318 | standard |
| 7.54042 | 0.427221 | standard |
| 7.61962 | 0.796268 | standard |
| 7.65611 | 0.566829 | standard |
| 7.74344 | 1.0 | standard |
| 7.82423 | 0.43401 | standard |
| -0.965636 | 1.6125e-05 | standard |
| 7.4778 | 0.170159 | standard |
| 7.54401 | 0.482108 | standard |
| 7.61522 | 0.763427 | standard |
| 7.66131 | 0.506203 | standard |
| 7.74653 | 1.0 | standard |
| 7.81955 | 0.481092 | standard |
| -0.832826 | 4.125e-06 | standard |
| 7.51908 | 0.277966 | standard |
| 7.5558 | 0.725366 | standard |
| 7.5925 | 0.595618 | standard |
| 7.68235 | 0.334907 | standard |
| 7.71882 | 0.366774 | standard |
| 7.75957 | 1.00001 | standard |
| 7.79671 | 0.665173 | standard |
| -0.702098 | 2.125e-06 | standard |
| 7.53316 | 0.365059 | standard |
| 7.55786 | 0.873999 | standard |
| 7.58257 | 0.605842 | standard |
| 7.69184 | 0.323557 | standard |
| 7.71643 | 0.420899 | standard |
| 7.74146 | 0.227947 | standard |
| 7.76507 | 1.00001 | standard |
| 7.7898 | 0.806453 | standard |
| -0.296624 | 1.125e-06 | standard |
| 7.53997 | 0.397925 | standard |
| 7.55858 | 0.90669 | standard |
| 7.57721 | 0.581759 | standard |
| 7.69707 | 0.305821 | standard |
| 7.71567 | 0.44736 | standard |
| 7.7343 | 0.209954 | standard |
| 7.76783 | 1.0001 | standard |
| 7.78641 | 0.849882 | standard |
| -0.612731 | 1.125e-06 | standard |
| 7.54404 | 0.42055 | standard |
| 7.55893 | 0.926569 | standard |
| 7.57387 | 0.56884 | standard |
| 7.70034 | 0.297215 | standard |
| 7.71527 | 0.458064 | standard |
| 7.73015 | 0.215619 | standard |
| 7.76952 | 1.00012 | standard |
| 7.78442 | 0.879332 | standard |
| -0.908306 | 1.125e-06 | standard |
| 7.54668 | 0.436809 | standard |
| 7.5591 | 0.940679 | standard |
| 7.57155 | 0.562292 | standard |
| 7.70261 | 0.290715 | standard |
| 7.71501 | 0.466168 | standard |
| 7.72746 | 0.220294 | standard |
| 7.77067 | 1.00012 | standard |
| 7.78312 | 0.898984 | standard |
| 7.54861 | 0.447876 | standard |
| 7.55923 | 0.948458 | standard |
| 7.56991 | 0.555983 | standard |
| 7.70422 | 0.285832 | standard |
| 7.71489 | 0.471689 | standard |
| 7.72558 | 0.224338 | standard |
| 7.7715 | 1.00031 | standard |
| 7.78218 | 0.91264 | standard |
| 7.54932 | 0.453245 | standard |
| 7.55928 | 0.954498 | standard |
| 7.56925 | 0.554225 | standard |
| 7.70491 | 0.28446 | standard |
| 7.71487 | 0.474504 | standard |
| 7.72479 | 0.22675 | standard |
| 7.77185 | 1.00002 | standard |
| 7.78181 | 0.919357 | standard |
| 7.54997 | 0.456227 | standard |
| 7.55931 | 0.955328 | standard |
| 7.56865 | 0.550924 | standard |
| 7.70551 | 0.282528 | standard |
| 7.7148 | 0.475228 | standard |
| 7.72415 | 0.227811 | standard |
| 7.77214 | 1.0 | standard |
| 7.78146 | 0.922143 | standard |
| 7.55108 | 0.460548 | standard |
| 7.55938 | 0.958855 | standard |
| 7.56769 | 0.548252 | standard |
| 7.70647 | 0.27969 | standard |
| 7.71478 | 0.477866 | standard |
| 7.72303 | 0.231143 | standard |
| 7.77264 | 1.00005 | standard |
| 7.78095 | 0.931367 | standard |
| 7.55152 | 0.465623 | standard |
| 7.55938 | 0.96468 | standard |
| 7.56724 | 0.547827 | standard |
| 7.70689 | 0.279243 | standard |
| 7.7147 | 0.480632 | standard |
| 7.72261 | 0.232402 | standard |
| 7.77284 | 1.00004 | standard |
| 7.78075 | 0.934711 | standard |
| 7.55197 | 0.470048 | standard |
| 7.55938 | 0.966499 | standard |
| 7.5669 | 0.545676 | standard |
| 7.70726 | 0.278079 | standard |
| 7.7147 | 0.481099 | standard |
| 7.72222 | 0.233715 | standard |
| 7.77304 | 1.00004 | standard |
| 7.78055 | 0.93816 | standard |
| 7.55266 | 0.474038 | standard |
| 7.5594 | 0.970151 | standard |
| 7.5662 | 0.543234 | standard |
| 7.70788 | 0.276341 | standard |
| 7.71468 | 0.483291 | standard |
| 7.72145 | 0.235853 | standard |
| 7.77336 | 1.0006 | standard |
| 7.78016 | 0.942424 | standard |
| 7.55372 | 0.493983 | standard |
| 7.55945 | 0.98794 | standard |
| 7.56519 | 0.541594 | standard |
| 7.70887 | 0.277669 | standard |
| 7.71461 | 0.493054 | standard |
| 7.72036 | 0.242309 | standard |
| 7.77385 | 1.00077 | standard |
| 7.77964 | 0.976357 | standard |