4-Fluorobenzonitrile
Simulation outputs:
|
Parameter | Value | |||||||||
| Field strength | 600.01(MHz) | ||||||||||
| RMSD of the fit | 0.10887 | ||||||||||
| Temperature | 298 K | ||||||||||
| pH | 7.4 | ||||||||||
| InChI | InChI=1S/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H | ||||||||||
| Note 1 | 19F coupling | ||||||||||
| Additional coupling constants |
|
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Fluorobenzonitrile | 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 | 7.845 | 1.5 | 9.546 | 0 |
| 11 | 0 | 7.845 | 0 | 9.546 |
| 12 | 0 | 0 | 7.322 | 1.5 |
| 13 | 0 | 0 | 0 | 7.322 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
Help
To zoom into a region, draw a box around it.Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.3077 | 0.659888 | standard |
| 7.32143 | 0.990497 | standard |
| 7.32307 | 1.00032 | standard |
| 7.33675 | 0.684037 | standard |
| 7.83269 | 0.702981 | standard |
| 7.84126 | 0.741245 | standard |
| 7.84842 | 0.718997 | standard |
| 7.85698 | 0.678642 | standard |
| 7.0758 | 0.434365 | standard |
| 7.31469 | 1.0 | standard |
| 7.51504 | 0.848279 | standard |
| 7.68558 | 0.850134 | standard |
| 7.81582 | 0.859376 | standard |
| 7.92646 | 0.510464 | standard |
| 8.05353 | 0.447486 | standard |
| 7.16423 | 0.507151 | standard |
| 7.32159 | 1.0 | standard |
| 7.45606 | 0.780802 | standard |
| 7.73391 | 0.793605 | standard |
| 7.82019 | 0.81859 | standard |
| 7.89313 | 0.577712 | standard |
| 7.97817 | 0.522855 | standard |
| 7.20615 | 0.546614 | standard |
| 7.3235 | 1.0 | standard |
| 7.42473 | 0.754472 | standard |
| 7.7597 | 0.770351 | standard |
| 7.82428 | 0.79843 | standard |
| 7.8787 | 0.614359 | standard |
| 7.94259 | 0.563346 | standard |
| 7.21976 | 0.559928 | standard |
| 7.32387 | 1.00001 | standard |
| 7.41397 | 0.745708 | standard |
| 7.76857 | 0.761795 | standard |
| 7.82594 | 0.790807 | standard |
| 7.87424 | 0.626773 | standard |
| 7.93107 | 0.577053 | standard |
| 7.2305 | 0.571808 | standard |
| 7.31428 | 0.923778 | standard |
| 7.32412 | 1.0 | standard |
| 7.40529 | 0.739446 | standard |
| 7.77573 | 0.756238 | standard |
| 7.82734 | 0.786109 | standard |
| 7.87081 | 0.63776 | standard |
| 7.92199 | 0.589103 | standard |
| 7.27752 | 0.624056 | standard |
| 7.31891 | 0.958997 | standard |
| 7.3241 | 1.0 | standard |
| 7.36489 | 0.711543 | standard |
| 7.80923 | 0.729939 | standard |
| 7.83498 | 0.763851 | standard |
| 7.85663 | 0.68693 | standard |
| 7.88226 | 0.641764 | standard |
| 7.29277 | 0.642691 | standard |
| 7.32027 | 0.975981 | standard |
| 7.32369 | 1.00002 | standard |
| 7.35097 | 0.699788 | standard |
| 7.82081 | 0.71949 | standard |
| 7.83797 | 0.754143 | standard |
| 7.85241 | 0.702754 | standard |
| 7.86951 | 0.659133 | standard |
| 7.30023 | 0.651653 | standard |
| 7.32084 | 0.979817 | standard |
| 7.32344 | 1.00005 | standard |
| 7.34391 | 0.696332 | standard |
| 7.8267 | 0.715822 | standard |
| 7.83956 | 0.751553 | standard |
| 7.85042 | 0.712674 | standard |
| 7.86325 | 0.670307 | standard |
| 7.30469 | 0.661573 | standard |
| 7.32114 | 0.984514 | standard |
| 7.32328 | 1.00011 | standard |
| 7.33966 | 0.692042 | standard |
| 7.83025 | 0.712429 | standard |
| 7.84054 | 0.747812 | standard |
| 7.84924 | 0.721386 | standard |
| 7.85951 | 0.678545 | standard |
| 7.3077 | 0.659865 | standard |
| 7.32143 | 0.9905 | standard |
| 7.32307 | 1.00032 | standard |
| 7.33675 | 0.684015 | standard |
| 7.83269 | 0.702959 | standard |
| 7.84126 | 0.741224 | standard |
| 7.84842 | 0.718976 | standard |
| 7.85698 | 0.678619 | standard |
| 7.30973 | 0.673426 | standard |
| 7.32148 | 0.990865 | standard |
| 7.32301 | 1.00001 | standard |
| 7.33472 | 0.687944 | standard |
| 7.83438 | 0.705502 | standard |
| 7.84172 | 0.746712 | standard |
| 7.84785 | 0.735841 | standard |
| 7.85519 | 0.696793 | standard |
| 7.3106 | 0.670513 | standard |
| 7.32157 | 0.996885 | standard |
| 7.32289 | 1.00013 | standard |
| 7.33384 | 0.67876 | standard |
| 7.83502 | 0.696996 | standard |
| 7.84187 | 0.736423 | standard |
| 7.84771 | 0.727903 | standard |
| 7.85456 | 0.689153 | standard |
| 7.31133 | 0.681654 | standard |
| 7.32161 | 0.995973 | standard |
| 7.32296 | 1.00027 | standard |
| 7.33322 | 0.689896 | standard |
| 7.83563 | 0.708082 | standard |
| 7.84205 | 0.74646 | standard |
| 7.84753 | 0.741154 | standard |
| 7.85395 | 0.701745 | standard |
| 7.31258 | 0.676169 | standard |
| 7.32172 | 0.997258 | standard |
| 7.32284 | 1.00009 | standard |
| 7.33197 | 0.681722 | standard |
| 7.83667 | 0.699729 | standard |
| 7.84238 | 0.73848 | standard |
| 7.84719 | 0.734583 | standard |
| 7.8529 | 0.694979 | standard |
| 7.31311 | 0.674963 | standard |
| 7.32177 | 1.00062 | standard |
| 7.32277 | 1.00031 | standard |
| 7.33144 | 0.674502 | standard |
| 7.83712 | 0.69374 | standard |
| 7.84253 | 0.733245 | standard |
| 7.84705 | 0.728831 | standard |
| 7.85246 | 0.689003 | standard |
| 7.31361 | 0.674822 | standard |
| 7.32183 | 1.0 | standard |
| 7.32279 | 0.994032 | standard |
| 7.33104 | 0.671795 | standard |
| 7.83745 | 0.690591 | standard |
| 7.84259 | 0.729734 | standard |
| 7.84688 | 0.733137 | standard |
| 7.85202 | 0.693764 | standard |
| 7.31561 | 0.676461 | standard |
| 7.32193 | 0.999117 | standard |
| 7.32272 | 1.0 | standard |
| 7.32904 | 0.678202 | standard |
| 7.83912 | 0.697105 | standard |
| 7.84308 | 0.737135 | standard |
| 7.8464 | 0.737134 | standard |
| 7.85035 | 0.697105 | standard |