1,3,5-Trimethyl-1H-pyrazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.05357 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H10N2/c1-5-4-6(2)8(3)7-5/h4H,1-3H3 | |
| Note 1 | 9,10,11?12,13,14 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1,3,5-Trimethyl-1H-pyrazole | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 9 | 10 | 11 | 12 | 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|---|---|---|---|
| 9 | 2.141 | -14.0 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 10 | 0 | 2.141 | -14.0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 11 | 0 | 0 | 2.141 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 0 | 0 | 2.214 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 0 | 0 | 2.214 | -14.0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 0 | 2.214 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 0 | 0 | 3.649 | -14.0 | -14.0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.649 | -14.0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.649 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.934 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.14143 | 1.0 | standard |
| 2.21403 | 0.999958 | standard |
| 3.64896 | 0.999297 | standard |
| 5.93421 | 0.32916 | standard |
| 2.14227 | 0.999449 | standard |
| 2.21319 | 1.0 | standard |
| 3.64896 | 0.903072 | standard |
| 5.93421 | 0.296178 | standard |
| 2.14161 | 1.0 | standard |
| 2.21385 | 0.999567 | standard |
| 3.64896 | 0.951873 | standard |
| 5.93421 | 0.312913 | standard |
| 2.14149 | 0.999598 | standard |
| 2.21397 | 1.00001 | standard |
| 3.64896 | 0.972158 | standard |
| 5.93421 | 0.319057 | standard |
| 2.14146 | 1.00001 | standard |
| 2.21399 | 0.999579 | standard |
| 3.64896 | 0.977638 | standard |
| 5.93421 | 0.321285 | standard |
| 2.14145 | 1.00001 | standard |
| 2.214 | 0.999849 | standard |
| 3.64896 | 0.980897 | standard |
| 5.93421 | 0.322108 | standard |
| 2.14143 | 0.999918 | standard |
| 2.21403 | 1.0 | standard |
| 3.64896 | 0.994859 | standard |
| 5.93421 | 0.327225 | standard |
| 2.14143 | 1.0 | standard |
| 2.21403 | 0.99848 | standard |
| 3.64896 | 0.997607 | standard |
| 5.93421 | 0.327853 | standard |
| 2.14143 | 0.999821 | standard |
| 2.21403 | 1.0 | standard |
| 3.64896 | 0.998271 | standard |
| 5.93421 | 0.328269 | standard |
| 2.14143 | 1.0 | standard |
| 2.21403 | 0.999659 | standard |
| 3.64896 | 0.998954 | standard |
| 5.93421 | 0.328382 | standard |
| 2.14143 | 1.0 | standard |
| 2.21403 | 0.999595 | standard |
| 3.64896 | 0.998735 | standard |
| 5.93421 | 0.328342 | standard |
| 2.14143 | 1.0 | standard |
| 2.21403 | 0.999329 | standard |
| 3.64896 | 0.999454 | standard |
| 5.93421 | 0.328748 | standard |
| 2.14143 | 1.0 | standard |
| 2.21403 | 0.999643 | standard |
| 3.64896 | 0.999509 | standard |
| 5.93421 | 0.329231 | standard |
| 2.14143 | 1.0 | standard |
| 2.21403 | 0.999437 | standard |
| 3.64896 | 0.999999 | standard |
| 5.93421 | 0.328067 | standard |
| 2.14143 | 0.999832 | standard |
| 2.21403 | 1.0 | standard |
| 3.64896 | 0.999643 | standard |
| 5.93421 | 0.329281 | standard |
| 2.14143 | 1.0 | standard |
| 2.21403 | 0.999422 | standard |
| 3.64896 | 0.999869 | standard |
| 5.93421 | 0.327901 | standard |
| 2.14143 | 1.0 | standard |
| 2.21403 | 0.999929 | standard |
| 3.64896 | 0.999853 | standard |
| 5.93421 | 0.3284 | standard |
| 2.14143 | 0.999585 | standard |
| 2.21403 | 0.999987 | standard |
| 3.64896 | 1.0 | standard |
| 5.93421 | 0.327923 | standard |