3-(Trifluoromethyl)-1H-pyrazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03874 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C4H3F3N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9) | |
| Note 1 | 10?11 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-(Trifluoromethyl)-1H-pyrazole | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 10 | 11 | |
|---|---|---|
| 10 | 6.758 | 2.676 |
| 11 | 0 | 7.842 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 6.75574 | 1.00025 | standard |
| 6.76007 | 1.00025 | standard |
| 7.83975 | 1.00025 | standard |
| 7.84407 | 1.00025 | standard |
| 6.72463 | 0.908783 | standard |
| 6.78936 | 1.0 | standard |
| 7.81045 | 1.0 | standard |
| 7.87518 | 0.908783 | standard |
| 6.73591 | 0.938223 | standard |
| 6.77903 | 1.00001 | standard |
| 7.82068 | 0.999597 | standard |
| 7.86391 | 0.937775 | standard |
| 6.74145 | 0.953271 | standard |
| 6.77383 | 1.0 | standard |
| 7.82589 | 0.999444 | standard |
| 7.85837 | 0.952677 | standard |
| 6.74327 | 0.957731 | standard |
| 6.7721 | 0.999383 | standard |
| 7.82773 | 1.00002 | standard |
| 7.85644 | 0.958402 | standard |
| 6.74481 | 0.962475 | standard |
| 6.77065 | 1.0 | standard |
| 7.82907 | 0.999294 | standard |
| 7.85501 | 0.961731 | standard |
| 6.75132 | 1.0 | standard |
| 6.76429 | 1.0 | standard |
| 7.83543 | 1.0 | standard |
| 7.8484 | 1.0 | standard |
| 6.75353 | 1.00013 | standard |
| 6.76218 | 1.00013 | standard |
| 7.83764 | 1.00013 | standard |
| 7.84629 | 1.00013 | standard |
| 6.75459 | 0.997067 | standard |
| 6.76112 | 0.997067 | standard |
| 7.8387 | 1.00001 | standard |
| 7.84513 | 1.00001 | standard |
| 6.75526 | 1.00005 | standard |
| 6.76045 | 1.00005 | standard |
| 7.83937 | 1.00005 | standard |
| 7.84456 | 1.00005 | standard |
| 6.75574 | 1.00025 | standard |
| 6.76007 | 1.00025 | standard |
| 7.83975 | 1.00025 | standard |
| 7.84407 | 1.00025 | standard |
| 6.75603 | 1.00053 | standard |
| 6.75968 | 1.00053 | standard |
| 7.84004 | 0.995365 | standard |
| 7.84379 | 0.995365 | standard |
| 6.75613 | 1.00085 | standard |
| 6.75958 | 1.00085 | standard |
| 7.84023 | 1.00085 | standard |
| 7.84369 | 1.00085 | standard |
| 6.75622 | 0.994979 | standard |
| 6.75949 | 0.994979 | standard |
| 7.84033 | 1.00097 | standard |
| 7.84349 | 1.00097 | standard |
| 6.75641 | 1.00151 | standard |
| 6.7593 | 1.00151 | standard |
| 7.84052 | 1.00151 | standard |
| 7.8434 | 1.00151 | standard |
| 6.75651 | 1.00162 | standard |
| 6.7592 | 1.00162 | standard |
| 7.84052 | 0.994685 | standard |
| 7.84331 | 0.994685 | standard |
| 6.75661 | 1.00151 | standard |
| 6.7592 | 1.00151 | standard |
| 7.84062 | 1.00151 | standard |
| 7.84321 | 1.00151 | standard |
| 6.75689 | 1.00144 | standard |
| 6.75891 | 1.00144 | standard |
| 7.8409 | 1.00144 | standard |
| 7.84292 | 1.00144 | standard |