5-Chloro-2-hydroxy-4,6-dimethylnicotinonitrile
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.00540 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C8H7ClN2O/c1-4-6(3-10)8(12)11-5(2)7(4)9/h1-2H3,(H,11,12) | |
| Note 1 | 13,14,15?16,17,18 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 5-Chloro-2-hydroxy-4,6-dimethylnicotinonitrile | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 17 | 18 | |
|---|---|---|---|---|---|---|
| 13 | 2.529 | -14.0 | -14.0 | 0 | 0 | 0 |
| 14 | 0 | 2.529 | -14.0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 2.529 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 2.472 | -14.0 | -14.0 |
| 17 | 0 | 0 | 0 | 0 | 2.472 | -14.0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 2.472 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.47201 | 1.0 | standard |
| 2.52855 | 0.999166 | standard |
| 2.47365 | 0.999145 | standard |
| 2.52692 | 1.0 | standard |
| 2.47238 | 0.999895 | standard |
| 2.52818 | 1.0 | standard |
| 2.47214 | 1.0 | standard |
| 2.52843 | 0.999931 | standard |
| 2.47209 | 0.999309 | standard |
| 2.52847 | 1.0 | standard |
| 2.47207 | 0.997837 | standard |
| 2.5285 | 1.00002 | standard |
| 2.47202 | 0.999718 | standard |
| 2.52855 | 1.0 | standard |
| 2.47201 | 0.999405 | standard |
| 2.52855 | 1.0 | standard |
| 2.47201 | 0.999327 | standard |
| 2.52855 | 1.0 | standard |
| 2.47201 | 0.999542 | standard |
| 2.52855 | 1.0 | standard |
| 2.47201 | 0.999916 | standard |
| 2.52855 | 1.0 | standard |
| 2.47201 | 1.0 | standard |
| 2.52855 | 0.999267 | standard |
| 2.47201 | 1.0 | standard |
| 2.52855 | 0.99889 | standard |
| 2.47201 | 1.0 | standard |
| 2.52855 | 0.999878 | standard |
| 2.47201 | 0.999851 | standard |
| 2.52855 | 1.0 | standard |
| 2.47201 | 0.996839 | standard |
| 2.52855 | 1.0 | standard |
| 2.47201 | 0.999604 | standard |
| 2.52855 | 1.0 | standard |
| 2.47201 | 0.998741 | standard |
| 2.52855 | 1.0 | standard |