4-Phenyl-1H-imidazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02038 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11) | |
| Note 1 | 18?19 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Phenyl-1H-imidazole | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|---|
| 12 | 7.363 | 7.651 | 7.651 | 0 | 0 | 0 | 0 |
| 13 | 0 | 7.487 | 0 | 8.277 | 0 | 0 | 0 |
| 14 | 0 | 0 | 7.484 | 0 | 8.277 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.758 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 7.76 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 7.562 | 2.117 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.88 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.34973 | 0.305095 | standard |
| 7.36242 | 0.701419 | standard |
| 7.37511 | 0.453956 | standard |
| 7.47187 | 0.546619 | standard |
| 7.47344 | 0.55226 | standard |
| 7.48579 | 1.0 | standard |
| 7.49824 | 0.49702 | standard |
| 7.4999 | 0.490194 | standard |
| 7.56021 | 0.862479 | standard |
| 7.56341 | 0.862356 | standard |
| 7.75127 | 0.981662 | standard |
| 7.75355 | 0.990882 | standard |
| 7.76503 | 0.901467 | standard |
| 7.76732 | 0.8907 | standard |
| 7.87839 | 0.854679 | standard |
| 7.88171 | 0.854646 | standard |
| 7.38967 | 0.478747 | standard |
| 7.52736 | 1.0 | standard |
| 7.58559 | 0.9459 | standard |
| 7.65048 | 0.564001 | standard |
| 7.68666 | 0.649309 | standard |
| 7.85554 | 0.63163 | standard |
| 7.90476 | 0.504799 | standard |
| 7.2217 | 0.0437861 | standard |
| 7.30994 | 0.144177 | standard |
| 7.39835 | 0.856785 | standard |
| 7.49922 | 0.906664 | standard |
| 7.54271 | 0.858982 | standard |
| 7.57812 | 1.0 | standard |
| 7.64587 | 0.331325 | standard |
| 7.71466 | 0.826857 | standard |
| 7.77942 | 0.310808 | standard |
| 7.8624 | 0.806093 | standard |
| 7.89617 | 0.615994 | standard |
| 7.24838 | 0.0622364 | standard |
| 7.32891 | 0.171145 | standard |
| 7.40866 | 1.00001 | standard |
| 7.49466 | 0.811237 | standard |
| 7.55046 | 0.751804 | standard |
| 7.57258 | 0.906129 | standard |
| 7.72097 | 0.896245 | standard |
| 7.80708 | 0.472116 | standard |
| 7.86784 | 0.688736 | standard |
| 7.89259 | 0.600784 | standard |
| 7.26111 | 0.072121 | standard |
| 7.29143 | 0.0486241 | standard |
| 7.33504 | 0.188537 | standard |
| 7.36456 | 0.226977 | standard |
| 7.41351 | 1.0 | standard |
| 7.49352 | 0.799441 | standard |
| 7.55277 | 0.809029 | standard |
| 7.5722 | 0.875897 | standard |
| 7.6604 | 0.0906291 | standard |
| 7.72374 | 0.925323 | standard |
| 7.80232 | 0.515498 | standard |
| 7.86936 | 0.675744 | standard |
| 7.89116 | 0.606213 | standard |
| 7.27181 | 0.0853033 | standard |
| 7.33986 | 0.215364 | standard |
| 7.36334 | 0.222818 | standard |
| 7.41803 | 1.0 | standard |
| 7.49273 | 0.830467 | standard |
| 7.55248 | 0.9112 | standard |
| 7.57123 | 0.933926 | standard |
| 7.63476 | 0.080505 | standard |
| 7.65782 | 0.0729401 | standard |
| 7.72614 | 0.987419 | standard |
| 7.79893 | 0.575275 | standard |
| 7.87045 | 0.699628 | standard |
| 7.89002 | 0.636597 | standard |
| 7.32004 | 0.142548 | standard |
| 7.35728 | 0.336081 | standard |
| 7.39416 | 0.445822 | standard |
| 7.44829 | 0.578411 | standard |
| 7.48841 | 0.843477 | standard |
| 7.52603 | 0.400746 | standard |
| 7.55679 | 0.624114 | standard |
| 7.56664 | 0.642668 | standard |
| 7.74046 | 1.00002 | standard |
| 7.78064 | 0.749366 | standard |
| 7.87515 | 0.633115 | standard |
| 7.88499 | 0.607477 | standard |
| 7.33525 | 0.185734 | standard |
| 7.36049 | 0.436802 | standard |
| 7.38559 | 0.40582 | standard |
| 7.4601 | 0.546342 | standard |
| 7.48684 | 0.889952 | standard |
| 7.51254 | 0.432691 | standard |
| 7.55856 | 0.64348 | standard |
| 7.56508 | 0.659685 | standard |
| 7.74619 | 1.00007 | standard |
| 7.77338 | 0.818075 | standard |
| 7.87683 | 0.656184 | standard |
| 7.88335 | 0.638753 | standard |
| 7.34265 | 0.230768 | standard |
| 7.36162 | 0.543383 | standard |
| 7.38056 | 0.417481 | standard |
| 7.46629 | 0.555261 | standard |
| 7.48626 | 0.958491 | standard |
| 7.50575 | 0.469241 | standard |
| 7.55938 | 0.725153 | standard |
| 7.56424 | 0.724754 | standard |
| 7.74938 | 1.00002 | standard |
| 7.76962 | 0.869277 | standard |
| 7.87756 | 0.719025 | standard |
| 7.88254 | 0.718932 | standard |
| 7.34694 | 0.271984 | standard |
| 7.36211 | 0.634396 | standard |
| 7.37737 | 0.43764 | standard |
| 7.47054 | 0.553819 | standard |
| 7.48601 | 1.00004 | standard |
| 7.50122 | 0.4903 | standard |
| 7.55983 | 0.797485 | standard |
| 7.56379 | 0.797273 | standard |
| 7.7503 | 0.991497 | standard |
| 7.75202 | 0.997359 | standard |
| 7.7667 | 0.887753 | standard |
| 7.76849 | 0.880642 | standard |
| 7.87813 | 0.800999 | standard |
| 7.88197 | 0.800948 | standard |
| 7.34973 | 0.305092 | standard |
| 7.36242 | 0.701411 | standard |
| 7.37511 | 0.453954 | standard |
| 7.47187 | 0.546618 | standard |
| 7.47344 | 0.55226 | standard |
| 7.48579 | 1.0 | standard |
| 7.49824 | 0.497019 | standard |
| 7.4999 | 0.490194 | standard |
| 7.56021 | 0.862475 | standard |
| 7.56341 | 0.862352 | standard |
| 7.75127 | 0.98166 | standard |
| 7.75355 | 0.990881 | standard |
| 7.76503 | 0.901464 | standard |
| 7.76732 | 0.890697 | standard |
| 7.87839 | 0.854675 | standard |
| 7.88171 | 0.854643 | standard |
| 7.35169 | 0.335077 | standard |
| 7.36259 | 0.759254 | standard |
| 7.3735 | 0.471267 | standard |
| 7.47351 | 0.542954 | standard |
| 7.47545 | 0.551278 | standard |
| 7.48524 | 0.981029 | standard |
| 7.48649 | 0.971307 | standard |
| 7.49619 | 0.507669 | standard |
| 7.49813 | 0.4977 | standard |
| 7.56038 | 0.910477 | standard |
| 7.56324 | 0.910393 | standard |
| 7.7521 | 0.988342 | standard |
| 7.75459 | 1.00008 | standard |
| 7.76388 | 0.921893 | standard |
| 7.7664 | 0.908708 | standard |
| 7.87868 | 0.91775 | standard |
| 7.88142 | 0.917729 | standard |
| 7.35248 | 0.347504 | standard |
| 7.36268 | 0.781765 | standard |
| 7.37283 | 0.477481 | standard |
| 7.47422 | 0.543608 | standard |
| 7.47621 | 0.5541 | standard |
| 7.48514 | 0.974888 | standard |
| 7.48662 | 0.972364 | standard |
| 7.49538 | 0.510409 | standard |
| 7.49741 | 0.49987 | standard |
| 7.56047 | 0.932508 | standard |
| 7.56315 | 0.932438 | standard |
| 7.75242 | 0.989098 | standard |
| 7.75501 | 1.00052 | standard |
| 7.76346 | 0.929955 | standard |
| 7.76602 | 0.917088 | standard |
| 7.87877 | 0.940664 | standard |
| 7.88133 | 0.940647 | standard |
| 7.35318 | 0.356716 | standard |
| 7.36269 | 0.797495 | standard |
| 7.37223 | 0.480219 | standard |
| 7.47482 | 0.537425 | standard |
| 7.47692 | 0.548611 | standard |
| 7.48495 | 0.956296 | standard |
| 7.48674 | 0.948502 | standard |
| 7.49465 | 0.510501 | standard |
| 7.49675 | 0.498541 | standard |
| 7.56057 | 0.948649 | standard |
| 7.56305 | 0.948592 | standard |
| 7.75277 | 0.987938 | standard |
| 7.75538 | 1.00002 | standard |
| 7.76309 | 0.932568 | standard |
| 7.7657 | 0.919275 | standard |
| 7.87886 | 0.95785 | standard |
| 7.88123 | 0.957836 | standard |
| 7.35429 | 0.37278 | standard |
| 7.36279 | 0.825161 | standard |
| 7.37129 | 0.486194 | standard |
| 7.47586 | 0.533732 | standard |
| 7.47802 | 0.547197 | standard |
| 7.48487 | 0.947098 | standard |
| 7.48678 | 0.947781 | standard |
| 7.49349 | 0.511479 | standard |
| 7.49571 | 0.496066 | standard |
| 7.56075 | 0.976011 | standard |
| 7.56296 | 0.97597 | standard |
| 7.75325 | 0.986536 | standard |
| 7.75592 | 1.00156 | standard |
| 7.76246 | 0.941137 | standard |
| 7.76513 | 0.924895 | standard |
| 7.87894 | 0.975436 | standard |
| 7.88115 | 0.975426 | standard |
| 7.35476 | 0.380226 | standard |
| 7.36279 | 0.835783 | standard |
| 7.37085 | 0.488192 | standard |
| 7.47632 | 0.53176 | standard |
| 7.47848 | 0.548051 | standard |
| 7.48477 | 0.95534 | standard |
| 7.48682 | 0.930884 | standard |
| 7.49301 | 0.512941 | standard |
| 7.49523 | 0.496878 | standard |
| 7.56075 | 0.983661 | standard |
| 7.56287 | 0.983625 | standard |
| 7.75352 | 0.984612 | standard |
| 7.75621 | 1.00159 | standard |
| 7.76217 | 0.944543 | standard |
| 7.76486 | 0.926272 | standard |
| 7.87905 | 0.995149 | standard |
| 7.88105 | 0.99514 | standard |
| 7.35524 | 0.384147 | standard |
| 7.36289 | 0.841663 | standard |
| 7.37052 | 0.488908 | standard |
| 7.47673 | 0.528998 | standard |
| 7.47889 | 0.545838 | standard |
| 7.48475 | 0.942196 | standard |
| 7.48683 | 0.915921 | standard |
| 7.49257 | 0.511499 | standard |
| 7.49484 | 0.492962 | standard |
| 7.56085 | 1.00019 | standard |
| 7.56277 | 1.00016 | standard |
| 7.75373 | 0.980212 | standard |
| 7.75643 | 0.998882 | standard |
| 7.76195 | 0.944909 | standard |
| 7.76465 | 0.924939 | standard |
| 7.87903 | 0.987188 | standard |
| 7.88107 | 0.98718 | standard |
| 7.35704 | 0.395346 | standard |
| 7.36299 | 0.846042 | standard |
| 7.36884 | 0.475772 | standard |
| 7.47847 | 0.49604 | standard |
| 7.48074 | 0.520956 | standard |
| 7.48461 | 0.874651 | standard |
| 7.48691 | 0.873402 | standard |
| 7.49065 | 0.499809 | standard |
| 7.493 | 0.471152 | standard |
| 7.56102 | 0.985142 | standard |
| 7.5626 | 0.985129 | standard |
| 7.75459 | 0.934735 | standard |
| 7.75735 | 0.96452 | standard |
| 7.76093 | 0.925131 | standard |
| 7.76369 | 0.893878 | standard |
| 7.87932 | 1.00125 | standard |
| 7.88078 | 1.00125 | standard |