4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03542 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C12H11N3/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12/h3-7H,1-2H3 | |
| Note 1 | 16,17,18?19.20.21 | |
| Note 2 | 22,23?24,25 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-(3,5-Dimethyl-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
| 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 2.258 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 2.258 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 2.258 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 2.331 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 2.331 | -14.0 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 2.331 | 0 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 7.932 | 1.5 | 8.929 | 0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.932 | 0 | 8.929 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.626 | 1.5 | 0 |
| 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.626 | 0 |
| 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.22 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.25767 | 1.0 | standard |
| 2.33077 | 0.999449 | standard |
| 6.22046 | 0.333075 | standard |
| 7.61875 | 0.269412 | standard |
| 7.63351 | 0.295968 | standard |
| 7.92494 | 0.296334 | standard |
| 7.9397 | 0.269415 | standard |
| 2.2585 | 0.998746 | standard |
| 2.32995 | 1.0 | standard |
| 6.22046 | 0.30164 | standard |
| 7.47671 | 0.109728 | standard |
| 7.70368 | 0.424462 | standard |
| 7.85477 | 0.424381 | standard |
| 8.08174 | 0.109688 | standard |
| 2.25785 | 1.0 | standard |
| 2.33059 | 0.998023 | standard |
| 6.22047 | 0.317475 | standard |
| 7.53446 | 0.155469 | standard |
| 7.6842 | 0.389423 | standard |
| 7.87436 | 0.389542 | standard |
| 8.024 | 0.155449 | standard |
| 2.25773 | 1.00001 | standard |
| 2.33071 | 0.999606 | standard |
| 6.22046 | 0.324506 | standard |
| 7.56071 | 0.183585 | standard |
| 7.67237 | 0.368905 | standard |
| 7.88609 | 0.368897 | standard |
| 7.99773 | 0.183647 | standard |
| 2.25771 | 1.00001 | standard |
| 2.33073 | 0.999109 | standard |
| 6.22046 | 0.326213 | standard |
| 7.569 | 0.193896 | standard |
| 7.6681 | 0.360775 | standard |
| 7.89035 | 0.360866 | standard |
| 7.98945 | 0.193847 | standard |
| 2.2577 | 0.998795 | standard |
| 2.33075 | 1.00001 | standard |
| 6.22046 | 0.32815 | standard |
| 7.57548 | 0.202762 | standard |
| 7.66456 | 0.353271 | standard |
| 7.89389 | 0.353035 | standard |
| 7.98297 | 0.202757 | standard |
| 2.25767 | 0.999527 | standard |
| 2.33077 | 1.0 | standard |
| 6.22046 | 0.331973 | standard |
| 7.60257 | 0.242759 | standard |
| 7.64695 | 0.320273 | standard |
| 7.91154 | 0.320403 | standard |
| 7.95588 | 0.242665 | standard |
| 2.25767 | 0.997112 | standard |
| 2.33077 | 1.0 | standard |
| 6.22046 | 0.332282 | standard |
| 7.61088 | 0.25595 | standard |
| 7.64041 | 0.308297 | standard |
| 7.91804 | 0.307616 | standard |
| 7.94761 | 0.255755 | standard |
| 2.25767 | 1.0 | standard |
| 2.33077 | 0.999892 | standard |
| 6.22046 | 0.332938 | standard |
| 7.61488 | 0.262611 | standard |
| 7.63706 | 0.302563 | standard |
| 7.92146 | 0.302912 | standard |
| 7.94364 | 0.262299 | standard |
| 2.25767 | 1.0 | standard |
| 2.33077 | 0.998531 | standard |
| 6.22046 | 0.332848 | standard |
| 7.61728 | 0.266709 | standard |
| 7.635 | 0.297857 | standard |
| 7.92356 | 0.298986 | standard |
| 7.94128 | 0.2657 | standard |
| 2.25767 | 1.0 | standard |
| 2.33077 | 0.999378 | standard |
| 6.22046 | 0.333063 | standard |
| 7.61875 | 0.269403 | standard |
| 7.63351 | 0.295958 | standard |
| 7.92494 | 0.296324 | standard |
| 7.9397 | 0.269406 | standard |
| 2.25767 | 0.999121 | standard |
| 2.33077 | 1.0 | standard |
| 6.22046 | 0.333065 | standard |
| 7.61993 | 0.27094 | standard |
| 7.63253 | 0.294387 | standard |
| 7.92592 | 0.294325 | standard |
| 7.93862 | 0.271248 | standard |
| 2.25767 | 0.999563 | standard |
| 2.33077 | 1.0 | standard |
| 6.22046 | 0.333154 | standard |
| 7.62032 | 0.271958 | standard |
| 7.63214 | 0.293493 | standard |
| 7.92631 | 0.293489 | standard |
| 7.93813 | 0.271548 | standard |
| 2.25767 | 1.0 | standard |
| 2.33077 | 0.998912 | standard |
| 6.22046 | 0.333059 | standard |
| 7.62072 | 0.272275 | standard |
| 7.63174 | 0.294279 | standard |
| 7.92671 | 0.292449 | standard |
| 7.93773 | 0.272294 | standard |
| 2.25767 | 0.999955 | standard |
| 2.33077 | 1.0 | standard |
| 6.22046 | 0.333252 | standard |
| 7.62131 | 0.274223 | standard |
| 7.63115 | 0.291665 | standard |
| 7.9273 | 0.291665 | standard |
| 7.93714 | 0.274223 | standard |
| 2.25767 | 0.999449 | standard |
| 2.33077 | 1.0 | standard |
| 6.22046 | 0.333176 | standard |
| 7.62161 | 0.275137 | standard |
| 7.63096 | 0.292207 | standard |
| 7.92749 | 0.290149 | standard |
| 7.93684 | 0.274633 | standard |
| 2.25767 | 0.998984 | standard |
| 2.33077 | 1.0 | standard |
| 6.22046 | 0.333105 | standard |
| 7.62191 | 0.275817 | standard |
| 7.63076 | 0.290367 | standard |
| 7.9278 | 0.292032 | standard |
| 7.93665 | 0.274228 | standard |
| 2.25767 | 1.0 | standard |
| 2.33077 | 0.997262 | standard |
| 6.22046 | 0.332851 | standard |
| 7.62288 | 0.279939 | standard |
| 7.62967 | 0.286504 | standard |
| 7.92877 | 0.283611 | standard |
| 7.93557 | 0.279256 | standard |