1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-ol
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03322 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C5H5F3N2O/c1-10-3(5(6,7)8)2-4(11)9-10/h2H,1H3,(H,9,11) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-ol | 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 | |
|---|---|---|---|---|
| 12 | 3.704 | -14.0 | 7.56 | 0 |
| 13 | 0 | 3.704 | 7.56 | 0 |
| 14 | 0 | 0 | 3.706 | 0 |
| 15 | 0 | 0 | 0 | 5.931 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.70477 | 1.00026 | standard |
| 5.93104 | 0.357667 | standard |
| 3.70479 | 1.0 | standard |
| 5.93104 | 0.333584 | standard |
| 3.70479 | 1.0 | standard |
| 5.93104 | 0.333736 | standard |
| 3.70479 | 1.0 | standard |
| 5.93104 | 0.333998 | standard |
| 3.70479 | 1.0 | standard |
| 5.93104 | 0.334162 | standard |
| 3.70479 | 1.0 | standard |
| 5.93104 | 0.334346 | standard |
| 3.70479 | 1.0 | standard |
| 5.93104 | 0.337163 | standard |
| 3.7048 | 1.0 | standard |
| 5.93104 | 0.34139 | standard |
| 3.70477 | 1.00013 | standard |
| 5.93104 | 0.346617 | standard |
| 3.70477 | 1.00018 | standard |
| 5.93104 | 0.352144 | standard |
| 3.70477 | 1.00026 | standard |
| 5.93104 | 0.357667 | standard |
| 3.70477 | 1.00034 | standard |
| 5.93104 | 0.362946 | standard |
| 3.70477 | 1.0004 | standard |
| 5.93104 | 0.365453 | standard |
| 3.70477 | 1.00045 | standard |
| 5.93104 | 0.36786 | standard |
| 3.7048 | 1.0 | standard |
| 5.93104 | 0.373186 | standard |
| 3.7048 | 1.0 | standard |
| 5.93104 | 0.375392 | standard |
| 3.7048 | 1.0 | standard |
| 5.93104 | 0.376284 | standard |
| 3.7048 | 1.0 | standard |
| 5.93104 | 0.387602 | standard |