N-(4-pyridyl)thiourea
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.04470 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H7N3S/c7-6(10)9-5-1-3-8-4-2-5/h1-4H,(H3,7,8,9,10) | |
| Note 1 | 11,12?13,14 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N-(4-pyridyl)thiourea | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 11 | 12 | 13 | 14 | |
|---|---|---|---|---|
| 11 | 7.526 | 1.5 | 6.321 | 0 |
| 12 | 0 | 7.526 | 0 | 6.321 |
| 13 | 0 | 0 | 8.483 | 1.5 |
| 14 | 0 | 0 | 0 | 8.483 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.52057 | 0.999049 | standard |
| 7.53065 | 1.00007 | standard |
| 8.47762 | 1.00007 | standard |
| 8.48769 | 0.999049 | standard |
| 7.44489 | 0.767751 | standard |
| 7.59512 | 0.999916 | standard |
| 8.41314 | 1.0 | standard |
| 8.56337 | 0.767755 | standard |
| 7.47313 | 0.838202 | standard |
| 7.57316 | 1.0 | standard |
| 8.43511 | 1.0 | standard |
| 8.53513 | 0.838202 | standard |
| 7.4867 | 0.875622 | standard |
| 7.56173 | 1.0 | standard |
| 8.44653 | 1.0 | standard |
| 8.52157 | 0.875622 | standard |
| 7.49119 | 0.889172 | standard |
| 7.55784 | 1.0 | standard |
| 8.45042 | 1.0 | standard |
| 8.51707 | 0.889172 | standard |
| 7.49471 | 0.89651 | standard |
| 7.55473 | 1.0 | standard |
| 8.45354 | 1.0 | standard |
| 8.51355 | 0.89651 | standard |
| 7.51042 | 0.945625 | standard |
| 7.54034 | 1.0 | standard |
| 8.46792 | 1.0 | standard |
| 8.49784 | 0.945625 | standard |
| 7.51549 | 0.986685 | standard |
| 7.53555 | 0.999455 | standard |
| 8.47271 | 1.00001 | standard |
| 8.49277 | 0.986711 | standard |
| 7.51803 | 0.997513 | standard |
| 7.53309 | 1.0 | standard |
| 8.47517 | 1.0 | standard |
| 8.49023 | 0.997513 | standard |
| 7.51963 | 1.00004 | standard |
| 7.53158 | 1.00004 | standard |
| 8.47668 | 0.999996 | standard |
| 8.48863 | 0.99917 | standard |
| 7.52057 | 0.999049 | standard |
| 7.53065 | 1.00007 | standard |
| 8.47762 | 1.00007 | standard |
| 8.48769 | 0.999049 | standard |
| 7.52132 | 1.00011 | standard |
| 7.52989 | 0.998936 | standard |
| 8.47837 | 1.00011 | standard |
| 8.48694 | 0.998936 | standard |
| 7.52161 | 1.00004 | standard |
| 7.5296 | 1.00004 | standard |
| 8.47866 | 1.00004 | standard |
| 8.48665 | 1.00004 | standard |
| 7.52189 | 1.0 | standard |
| 7.52932 | 0.998692 | standard |
| 8.47894 | 0.998692 | standard |
| 8.48637 | 1.0 | standard |
| 7.52226 | 1.00007 | standard |
| 7.52895 | 0.998553 | standard |
| 8.47932 | 0.998553 | standard |
| 8.486 | 1.00007 | standard |
| 7.52245 | 1.00016 | standard |
| 7.52876 | 0.998573 | standard |
| 8.4795 | 0.998573 | standard |
| 8.48581 | 1.00016 | standard |
| 7.52265 | 0.992178 | standard |
| 7.52867 | 0.993849 | standard |
| 8.47969 | 1.00025 | standard |
| 8.48562 | 1.00025 | standard |
| 7.5233 | 1.00023 | standard |
| 7.52791 | 1.00023 | standard |
| 8.48035 | 1.00023 | standard |
| 8.48496 | 1.00023 | standard |