2-(1H-pyrazol-1-yl)benzonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03150 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H7N3/c11-8-9-4-1-2-5-10(9)13-7-3-6-12-13/h1-7H | |
| Note 1 | 16?19?20 | |
| Note 2 | 17?18 | |
| Note 3 | 14?15 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(1H-pyrazol-1-yl)benzonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 14 | 15 | 16 | 17 | 18 | 19 | 20 | |
|---|---|---|---|---|---|---|---|
| 14 | 7.624 | 8.585 | 0 | 7.548 | 0 | 0 | 0 |
| 15 | 0 | 7.861 | 0 | 0 | 7.548 | 0 | 0 |
| 16 | 0 | 0 | 6.668 | 0 | 0 | 2.348 | 2.829 |
| 17 | 0 | 0 | 0 | 7.698 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 7.96 | 0 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 8.178 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 7.898 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.66412 | 0.555542 | standard |
| 6.66819 | 0.907962 | standard |
| 6.67238 | 0.550491 | standard |
| 7.60963 | 0.349474 | standard |
| 7.62274 | 0.690106 | standard |
| 7.63634 | 0.541927 | standard |
| 7.69185 | 1.00075 | standard |
| 7.70443 | 0.720943 | standard |
| 7.84767 | 0.414894 | standard |
| 7.86067 | 0.714805 | standard |
| 7.87444 | 0.477514 | standard |
| 7.89538 | 0.943415 | standard |
| 7.90003 | 0.942143 | standard |
| 7.95429 | 0.962643 | standard |
| 7.96688 | 0.752993 | standard |
| 8.17612 | 0.978862 | standard |
| 8.17979 | 0.978856 | standard |
| 6.60498 | 0.236641 | standard |
| 6.66698 | 0.410208 | standard |
| 6.72878 | 0.267695 | standard |
| 7.41422 | 0.0378491 | standard |
| 7.69586 | 1.0 | standard |
| 7.7768 | 0.458985 | standard |
| 7.86294 | 0.902565 | standard |
| 7.90118 | 0.783012 | standard |
| 7.93243 | 0.81374 | standard |
| 8.0623 | 0.189732 | standard |
| 8.15018 | 0.487065 | standard |
| 8.20607 | 0.452669 | standard |
| 6.62628 | 0.266701 | standard |
| 6.66771 | 0.451236 | standard |
| 6.70889 | 0.285654 | standard |
| 7.46605 | 0.041921 | standard |
| 7.55571 | 0.103594 | standard |
| 7.68994 | 0.886243 | standard |
| 7.75292 | 0.381807 | standard |
| 7.87599 | 0.811045 | standard |
| 7.92237 | 1.0 | standard |
| 8.02987 | 0.147358 | standard |
| 8.15958 | 0.504353 | standard |
| 8.19669 | 0.491642 | standard |
| 6.63686 | 0.315979 | standard |
| 6.66795 | 0.525523 | standard |
| 6.69888 | 0.326192 | standard |
| 7.49982 | 0.0631355 | standard |
| 7.52719 | 0.0458461 | standard |
| 7.58553 | 0.190024 | standard |
| 7.6078 | 0.217679 | standard |
| 7.6789 | 0.964322 | standard |
| 7.75354 | 0.349015 | standard |
| 7.87894 | 0.789693 | standard |
| 7.92584 | 1.0 | standard |
| 8.01241 | 0.1568 | standard |
| 8.16415 | 0.574346 | standard |
| 8.19204 | 0.572636 | standard |
| 6.64038 | 0.316865 | standard |
| 6.66797 | 0.526301 | standard |
| 6.69545 | 0.325586 | standard |
| 7.51389 | 0.0686823 | standard |
| 7.53334 | 0.0496463 | standard |
| 7.59369 | 0.219432 | standard |
| 7.60774 | 0.226065 | standard |
| 7.67438 | 1.00001 | standard |
| 7.74426 | 0.256353 | standard |
| 7.77151 | 0.251365 | standard |
| 7.88185 | 0.716248 | standard |
| 7.91523 | 0.877945 | standard |
| 7.93111 | 0.973838 | standard |
| 8.0093 | 0.155213 | standard |
| 8.16566 | 0.572875 | standard |
| 8.19043 | 0.571688 | standard |
| 6.64322 | 0.307071 | standard |
| 6.66805 | 0.508845 | standard |
| 6.69279 | 0.313598 | standard |
| 7.52519 | 0.0683693 | standard |
| 7.59986 | 0.239854 | standard |
| 7.60649 | 0.236862 | standard |
| 7.67312 | 1.0 | standard |
| 7.74051 | 0.224423 | standard |
| 7.78076 | 0.219385 | standard |
| 7.8676 | 0.443621 | standard |
| 7.88376 | 0.652506 | standard |
| 7.91275 | 0.806528 | standard |
| 7.93112 | 0.880506 | standard |
| 8.00828 | 0.159156 | standard |
| 8.16689 | 0.552015 | standard |
| 8.18921 | 0.551185 | standard |
| 6.65574 | 0.464083 | standard |
| 6.66819 | 0.763048 | standard |
| 6.68053 | 0.465503 | standard |
| 7.57892 | 0.187345 | standard |
| 7.61679 | 0.578241 | standard |
| 7.65554 | 0.65479 | standard |
| 7.68364 | 1.00001 | standard |
| 7.72042 | 0.386585 | standard |
| 7.82112 | 0.30695 | standard |
| 7.85913 | 0.660416 | standard |
| 7.8915 | 0.981317 | standard |
| 7.89775 | 0.902222 | standard |
| 7.904 | 0.979775 | standard |
| 7.94519 | 0.955478 | standard |
| 7.98252 | 0.454851 | standard |
| 8.17235 | 0.820872 | standard |
| 8.18356 | 0.820721 | standard |
| 6.65993 | 0.496463 | standard |
| 6.66819 | 0.815102 | standard |
| 6.67645 | 0.496465 | standard |
| 7.59456 | 0.252081 | standard |
| 7.62033 | 0.634297 | standard |
| 7.64701 | 0.590337 | standard |
| 7.68721 | 1.00003 | standard |
| 7.71218 | 0.520337 | standard |
| 7.83424 | 0.350494 | standard |
| 7.85986 | 0.690675 | standard |
| 7.88781 | 0.664279 | standard |
| 7.89297 | 0.951813 | standard |
| 7.90233 | 0.873745 | standard |
| 7.94926 | 0.953254 | standard |
| 7.9743 | 0.579853 | standard |
| 8.17423 | 0.876707 | standard |
| 8.18168 | 0.87666 | standard |
| 6.66202 | 0.517538 | standard |
| 6.66819 | 0.848928 | standard |
| 6.67436 | 0.517539 | standard |
| 7.60214 | 0.292833 | standard |
| 7.62164 | 0.65268 | standard |
| 7.6419 | 0.560226 | standard |
| 7.68937 | 1.00027 | standard |
| 7.70819 | 0.612531 | standard |
| 7.84093 | 0.379706 | standard |
| 7.86026 | 0.697643 | standard |
| 7.88072 | 0.493347 | standard |
| 7.89421 | 0.897757 | standard |
| 7.90118 | 0.888772 | standard |
| 7.95167 | 0.948229 | standard |
| 7.9705 | 0.653685 | standard |
| 8.17518 | 0.912896 | standard |
| 8.18073 | 0.912876 | standard |
| 6.66326 | 0.538933 | standard |
| 6.66819 | 0.880174 | standard |
| 6.67312 | 0.538933 | standard |
| 7.60665 | 0.325486 | standard |
| 7.6223 | 0.66899 | standard |
| 7.63867 | 0.54928 | standard |
| 7.69081 | 1.00001 | standard |
| 7.70587 | 0.675106 | standard |
| 7.84495 | 0.399645 | standard |
| 7.86046 | 0.701669 | standard |
| 7.87697 | 0.47847 | standard |
| 7.895 | 0.923525 | standard |
| 7.90051 | 0.920779 | standard |
| 7.9532 | 0.956918 | standard |
| 7.96827 | 0.711956 | standard |
| 8.17575 | 0.95109 | standard |
| 8.18016 | 0.951079 | standard |
| 6.66412 | 0.555545 | standard |
| 6.66819 | 0.907964 | standard |
| 6.67238 | 0.550493 | standard |
| 7.60963 | 0.349472 | standard |
| 7.62274 | 0.690108 | standard |
| 7.63634 | 0.541928 | standard |
| 7.69185 | 1.00075 | standard |
| 7.70443 | 0.720939 | standard |
| 7.84767 | 0.414893 | standard |
| 7.86067 | 0.714807 | standard |
| 7.87444 | 0.477514 | standard |
| 7.89538 | 0.943416 | standard |
| 7.90003 | 0.942144 | standard |
| 7.95429 | 0.962642 | standard |
| 7.96688 | 0.752989 | standard |
| 8.17612 | 0.978863 | standard |
| 8.17979 | 0.978857 | standard |
| 6.66468 | 0.562271 | standard |
| 6.66824 | 0.922512 | standard |
| 6.6718 | 0.562271 | standard |
| 7.61171 | 0.367517 | standard |
| 7.62293 | 0.701467 | standard |
| 7.63466 | 0.53596 | standard |
| 7.69259 | 1.0 | standard |
| 7.70334 | 0.753879 | standard |
| 7.84966 | 0.425215 | standard |
| 7.86078 | 0.720966 | standard |
| 7.87256 | 0.477879 | standard |
| 7.89577 | 0.96438 | standard |
| 7.89963 | 0.963706 | standard |
| 7.95509 | 0.965698 | standard |
| 7.96584 | 0.783317 | standard |
| 8.1763 | 0.993641 | standard |
| 8.17951 | 0.993637 | standard |
| 6.66497 | 0.566829 | standard |
| 6.66824 | 0.919479 | standard |
| 6.67151 | 0.566829 | standard |
| 7.61255 | 0.372887 | standard |
| 7.62306 | 0.704035 | standard |
| 7.63396 | 0.530051 | standard |
| 7.69294 | 0.991161 | standard |
| 7.70295 | 0.762244 | standard |
| 7.8504 | 0.427038 | standard |
| 7.86082 | 0.72106 | standard |
| 7.87181 | 0.475706 | standard |
| 7.89587 | 0.961406 | standard |
| 7.89954 | 0.960877 | standard |
| 7.95543 | 0.961642 | standard |
| 7.96544 | 0.790129 | standard |
| 8.1765 | 1.0001 | standard |
| 8.17941 | 1.0001 | standard |
| 6.66516 | 0.568486 | standard |
| 6.66819 | 0.926707 | standard |
| 6.67133 | 0.561537 | standard |
| 7.61324 | 0.376825 | standard |
| 7.62307 | 0.688725 | standard |
| 7.63337 | 0.524176 | standard |
| 7.69318 | 0.984678 | standard |
| 7.7026 | 0.769679 | standard |
| 7.85109 | 0.427792 | standard |
| 7.86085 | 0.71436 | standard |
| 7.87117 | 0.472236 | standard |
| 7.89596 | 0.95865 | standard |
| 7.89945 | 0.958227 | standard |
| 7.95573 | 0.955801 | standard |
| 7.96515 | 0.794996 | standard |
| 8.1766 | 1.0002 | standard |
| 8.17931 | 1.00019 | standard |
| 6.66543 | 0.561319 | standard |
| 6.66824 | 0.933631 | standard |
| 6.67094 | 0.569041 | standard |
| 7.61443 | 0.384697 | standard |
| 7.62326 | 0.703913 | standard |
| 7.63233 | 0.51526 | standard |
| 7.69363 | 0.972909 | standard |
| 7.70201 | 0.783066 | standard |
| 7.85223 | 0.429615 | standard |
| 7.86093 | 0.716473 | standard |
| 7.87008 | 0.469236 | standard |
| 7.89616 | 0.960277 | standard |
| 7.89925 | 0.959999 | standard |
| 7.95618 | 0.947339 | standard |
| 7.96455 | 0.80585 | standard |
| 8.17669 | 1.00056 | standard |
| 8.17913 | 1.00056 | standard |
| 6.66563 | 0.567308 | standard |
| 6.66824 | 0.932612 | standard |
| 6.67085 | 0.567308 | standard |
| 7.61493 | 0.389229 | standard |
| 7.62329 | 0.704841 | standard |
| 7.63188 | 0.514427 | standard |
| 7.69383 | 0.971199 | standard |
| 7.70181 | 0.790851 | standard |
| 7.85268 | 0.432787 | standard |
| 7.86091 | 0.705462 | standard |
| 7.86963 | 0.470336 | standard |
| 7.89625 | 0.965614 | standard |
| 7.89915 | 0.965384 | standard |
| 7.95638 | 0.947099 | standard |
| 7.9643 | 0.811015 | standard |
| 8.17678 | 1.00091 | standard |
| 8.17913 | 1.00091 | standard |
| 6.66572 | 0.566159 | standard |
| 6.66824 | 0.931698 | standard |
| 6.67065 | 0.574972 | standard |
| 7.61542 | 0.393259 | standard |
| 7.62332 | 0.706993 | standard |
| 7.63148 | 0.512421 | standard |
| 7.69398 | 0.971485 | standard |
| 7.70156 | 0.79558 | standard |
| 7.85312 | 0.433623 | standard |
| 7.86095 | 0.704948 | standard |
| 7.86923 | 0.47029 | standard |
| 7.89635 | 0.971348 | standard |
| 7.89905 | 0.971158 | standard |
| 7.95652 | 0.948526 | standard |
| 7.96406 | 0.818551 | standard |
| 8.17677 | 1.00129 | standard |
| 8.17904 | 1.00129 | standard |
| 6.66629 | 0.561401 | standard |
| 6.66824 | 0.946506 | standard |
| 6.67008 | 0.572653 | standard |
| 7.61741 | 0.403873 | standard |
| 7.62346 | 0.694704 | standard |
| 7.6298 | 0.494801 | standard |
| 7.69477 | 0.946714 | standard |
| 7.70062 | 0.813322 | standard |
| 7.85496 | 0.435457 | standard |
| 7.86106 | 0.701464 | standard |
| 7.86735 | 0.462734 | standard |
| 7.89664 | 0.962405 | standard |
| 7.89877 | 0.962324 | standard |
| 7.95737 | 0.925467 | standard |
| 7.96317 | 0.829774 | standard |
| 8.17706 | 1.00305 | standard |
| 8.17875 | 1.00305 | standard |