4-Amino-3-chlorobenzonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03516 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H5ClN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,10H2 | |
| Note 1 | large contaminant 3.53,3.63 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Amino-3-chlorobenzonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 11 | 12 | 13 | |
|---|---|---|---|
| 11 | 7.468 | 9.63 | 1.7 |
| 12 | 0 | 6.938 | 0 |
| 13 | 0 | 0 | 7.701 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.92985 | 0.770401 | standard |
| 6.94591 | 0.817403 | standard |
| 7.45945 | 0.525778 | standard |
| 7.46174 | 0.528186 | standard |
| 7.47538 | 0.492428 | standard |
| 7.47782 | 0.489717 | standard |
| 7.69976 | 1.00023 | standard |
| 7.70212 | 0.999461 | standard |
| 6.79329 | 0.383641 | standard |
| 7.03062 | 0.909227 | standard |
| 7.35777 | 0.587794 | standard |
| 7.39019 | 0.647311 | standard |
| 7.63815 | 0.537829 | standard |
| 7.68537 | 1.0 | standard |
| 6.84627 | 0.519913 | standard |
| 7.00596 | 0.93493 | standard |
| 7.38862 | 0.584461 | standard |
| 7.41144 | 0.634219 | standard |
| 7.57187 | 0.408643 | standard |
| 7.68981 | 1.0 | standard |
| 7.71201 | 0.868089 | standard |
| 6.8712 | 0.586567 | standard |
| 6.99128 | 0.909083 | standard |
| 7.40627 | 0.569239 | standard |
| 7.42372 | 0.610386 | standard |
| 7.52698 | 0.362567 | standard |
| 7.54396 | 0.419409 | standard |
| 7.69232 | 1.0 | standard |
| 7.70962 | 0.899989 | standard |
| 6.87928 | 0.60835 | standard |
| 6.98603 | 0.899197 | standard |
| 7.41257 | 0.563665 | standard |
| 7.42802 | 0.60125 | standard |
| 7.51971 | 0.376941 | standard |
| 7.535 | 0.425684 | standard |
| 7.69325 | 1.00001 | standard |
| 7.70869 | 0.912014 | standard |
| 6.88557 | 0.626292 | standard |
| 6.98171 | 0.890901 | standard |
| 7.4176 | 0.557771 | standard |
| 7.43163 | 0.592634 | standard |
| 7.514 | 0.388613 | standard |
| 7.52794 | 0.431396 | standard |
| 7.69399 | 1.0 | standard |
| 7.70796 | 0.921012 | standard |
| 6.91284 | 0.710322 | standard |
| 6.96093 | 0.848117 | standard |
| 7.4419 | 0.532634 | standard |
| 7.44907 | 0.553133 | standard |
| 7.49012 | 0.448951 | standard |
| 7.49715 | 0.467266 | standard |
| 7.69737 | 1.00001 | standard |
| 7.70453 | 0.960455 | standard |
| 6.92142 | 0.736998 | standard |
| 6.95355 | 0.829594 | standard |
| 7.45057 | 0.524303 | standard |
| 7.45531 | 0.539101 | standard |
| 7.48257 | 0.464877 | standard |
| 7.48745 | 0.476064 | standard |
| 7.69857 | 1.00007 | standard |
| 7.7033 | 0.973868 | standard |
| 6.92568 | 0.760214 | standard |
| 6.94978 | 0.830824 | standard |
| 7.45488 | 0.529983 | standard |
| 7.45847 | 0.532382 | standard |
| 7.47897 | 0.487981 | standard |
| 7.48256 | 0.485354 | standard |
| 7.69918 | 1.00017 | standard |
| 7.70276 | 1.00016 | standard |
| 6.92816 | 0.764088 | standard |
| 6.9474 | 0.820357 | standard |
| 7.4576 | 0.525391 | standard |
| 7.46042 | 0.527785 | standard |
| 7.47681 | 0.487441 | standard |
| 7.47976 | 0.484739 | standard |
| 7.69951 | 1.00004 | standard |
| 7.70232 | 1.00003 | standard |
| 6.92985 | 0.770396 | standard |
| 6.94591 | 0.817399 | standard |
| 7.45945 | 0.525778 | standard |
| 7.46174 | 0.528187 | standard |
| 7.47538 | 0.492428 | standard |
| 7.47782 | 0.489717 | standard |
| 7.69976 | 1.00023 | standard |
| 7.70212 | 0.999461 | standard |
| 6.93104 | 0.768939 | standard |
| 6.94472 | 0.808971 | standard |
| 7.4607 | 0.520212 | standard |
| 7.46267 | 0.522584 | standard |
| 7.47448 | 0.497178 | standard |
| 7.47645 | 0.494679 | standard |
| 7.69994 | 1.00003 | standard |
| 7.7019 | 1.00003 | standard |
| 6.93153 | 0.77759 | standard |
| 6.94432 | 0.815311 | standard |
| 7.46117 | 0.519387 | standard |
| 7.46309 | 0.521896 | standard |
| 7.47406 | 0.498185 | standard |
| 7.47598 | 0.495553 | standard |
| 7.70001 | 1.00008 | standard |
| 7.70193 | 1.00008 | standard |
| 6.93193 | 0.78455 | standard |
| 6.94393 | 0.820179 | standard |
| 7.46167 | 0.527439 | standard |
| 7.46339 | 0.529884 | standard |
| 7.47364 | 0.499311 | standard |
| 7.4755 | 0.496546 | standard |
| 7.69999 | 1.00049 | standard |
| 7.70185 | 1.00049 | standard |
| 6.93262 | 0.779064 | standard |
| 6.94323 | 0.810428 | standard |
| 7.46243 | 0.517793 | standard |
| 7.46401 | 0.520301 | standard |
| 7.47314 | 0.500527 | standard |
| 7.47472 | 0.497915 | standard |
| 7.70018 | 1.00081 | standard |
| 7.70176 | 1.00081 | standard |
| 6.93282 | 0.794632 | standard |
| 6.94303 | 0.794633 | standard |
| 7.46272 | 0.508099 | standard |
| 7.46422 | 0.510704 | standard |
| 7.47283 | 0.510705 | standard |
| 7.47433 | 0.508101 | standard |
| 7.70017 | 1.00123 | standard |
| 7.70167 | 1.00123 | standard |
| 6.93312 | 0.793007 | standard |
| 6.94274 | 0.793008 | standard |
| 7.46302 | 0.508007 | standard |
| 7.46442 | 0.510567 | standard |
| 7.47263 | 0.510568 | standard |
| 7.47403 | 0.508009 | standard |
| 7.70027 | 1.0011 | standard |
| 7.70167 | 1.0011 | standard |
| 6.93421 | 0.790572 | standard |
| 6.94165 | 0.790572 | standard |
| 7.46428 | 0.507477 | standard |
| 7.46534 | 0.509947 | standard |
| 7.47171 | 0.509947 | standard |
| 7.47277 | 0.507478 | standard |
| 7.70044 | 1.00021 | standard |
| 7.7015 | 1.00021 | standard |