3-Chloro-5-(trifluoromethyl)pyridine-2-carbothioamide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.05798 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H4ClF3N2S/c8-4-1-3(7(9,10)11)2-13-5(4)6(12)14/h1-2H,(H2,12,14) | |
| Note 1 | 15?16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-Chloro-5-(trifluoromethyl)pyridine-2-carbothioamide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 15 | 16 | |
|---|---|---|
| 15 | 8.411 | 1.443 |
| 16 | 0 | 8.808 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 8.41013 | 0.983523 | standard |
| 8.41195 | 0.983522 | standard |
| 8.80692 | 1.0001 | standard |
| 8.80856 | 1.0001 | standard |
| 8.40018 | 0.928671 | standard |
| 8.42425 | 1.0 | standard |
| 8.79448 | 1.0 | standard |
| 8.81855 | 0.928671 | standard |
| 8.40307 | 0.951255 | standard |
| 8.41979 | 1.0 | standard |
| 8.79894 | 1.0 | standard |
| 8.81567 | 0.951255 | standard |
| 8.40492 | 0.963226 | standard |
| 8.41753 | 1.0 | standard |
| 8.8012 | 1.0 | standard |
| 8.81381 | 0.963226 | standard |
| 8.40559 | 0.96712 | standard |
| 8.41687 | 1.0 | standard |
| 8.80187 | 1.0 | standard |
| 8.81314 | 0.96712 | standard |
| 8.40606 | 0.970253 | standard |
| 8.41626 | 1.0 | standard |
| 8.80247 | 1.0 | standard |
| 8.81267 | 0.970253 | standard |
| 8.40852 | 0.999994 | standard |
| 8.41347 | 1.0 | standard |
| 8.80526 | 1.0 | standard |
| 8.81021 | 0.999994 | standard |
| 8.4093 | 0.991524 | standard |
| 8.41278 | 0.991526 | standard |
| 8.80609 | 1.00005 | standard |
| 8.80939 | 1.00005 | standard |
| 8.40972 | 0.988868 | standard |
| 8.41237 | 0.988869 | standard |
| 8.8065 | 1.00012 | standard |
| 8.80898 | 1.00012 | standard |
| 8.41004 | 1.00013 | standard |
| 8.41205 | 1.00013 | standard |
| 8.80668 | 1.00013 | standard |
| 8.8087 | 1.00013 | standard |
| 8.41013 | 0.983522 | standard |
| 8.41195 | 0.983523 | standard |
| 8.80692 | 1.0001 | standard |
| 8.80856 | 1.0001 | standard |
| 8.4103 | 1.0 | standard |
| 8.41178 | 1.0 | standard |
| 8.80695 | 1.0 | standard |
| 8.80843 | 1.0 | standard |
| 8.41041 | 1.00002 | standard |
| 8.41168 | 1.00002 | standard |
| 8.80705 | 1.00002 | standard |
| 8.80832 | 1.00002 | standard |
| 8.41038 | 1.00008 | standard |
| 8.41161 | 1.00008 | standard |
| 8.80713 | 1.00008 | standard |
| 8.80835 | 1.00008 | standard |
| 8.41045 | 1.00079 | standard |
| 8.41154 | 1.00079 | standard |
| 8.80719 | 1.00079 | standard |
| 8.80829 | 1.00079 | standard |
| 8.41054 | 1.00069 | standard |
| 8.41155 | 1.00069 | standard |
| 8.80719 | 1.00069 | standard |
| 8.80819 | 1.00069 | standard |
| 8.4105 | 1.0 | standard |
| 8.41159 | 1.0 | standard |
| 8.80715 | 1.0 | standard |
| 8.80823 | 1.0 | standard |
| 8.41068 | 1.00016 | standard |
| 8.41141 | 1.00016 | standard |
| 8.80732 | 1.00016 | standard |
| 8.80805 | 1.00016 | standard |