2-Chloro-6-methylisonicotinic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02128 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H6ClNO2/c1-4-2-5(7(10)11)3-6(8)9-4/h2-3H,1H3,(H,10,11) | |
| Note 1 | 15?16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-Chloro-6-methylisonicotinic acid | 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 | 16 | |
|---|---|---|---|---|---|
| 12 | 2.521 | -14.0 | -14.0 | 0 | 0 |
| 13 | 0 | 2.521 | -14.0 | 0 | 0 |
| 14 | 0 | 0 | 2.521 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.524 | 1.054 |
| 16 | 0 | 0 | 0 | 0 | 7.553 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.52121 | 1.0 | standard |
| 7.52397 | 0.260361 | standard |
| 7.55282 | 0.260825 | standard |
| 2.52121 | 1.0 | standard |
| 7.53845 | 0.559638 | standard |
| 2.52121 | 1.0 | standard |
| 7.53848 | 0.450671 | standard |
| 2.52121 | 1.0 | standard |
| 7.52996 | 0.363984 | standard |
| 7.54695 | 0.364209 | standard |
| 2.52121 | 1.0 | standard |
| 7.52855 | 0.343344 | standard |
| 7.54826 | 0.343588 | standard |
| 2.52121 | 1.0 | standard |
| 7.52764 | 0.325614 | standard |
| 7.54915 | 0.326978 | standard |
| 2.52121 | 1.0 | standard |
| 7.52512 | 0.277661 | standard |
| 7.5518 | 0.2779 | standard |
| 2.52121 | 1.0 | standard |
| 7.52445 | 0.270412 | standard |
| 7.55233 | 0.267663 | standard |
| 2.52121 | 1.0 | standard |
| 7.52418 | 0.267088 | standard |
| 7.55259 | 0.264198 | standard |
| 2.52121 | 1.0 | standard |
| 7.52408 | 0.265651 | standard |
| 7.55282 | 0.265733 | standard |
| 2.52121 | 1.0 | standard |
| 7.52397 | 0.260177 | standard |
| 7.55282 | 0.261444 | standard |
| 2.52121 | 1.0 | standard |
| 7.52393 | 0.264084 | standard |
| 7.55297 | 0.264014 | standard |
| 2.52121 | 1.0 | standard |
| 7.52399 | 0.255889 | standard |
| 7.55296 | 0.263485 | standard |
| 2.52121 | 1.0 | standard |
| 7.52387 | 0.263733 | standard |
| 7.55289 | 0.255926 | standard |
| 2.52121 | 1.0 | standard |
| 7.52382 | 0.267258 | standard |
| 7.55297 | 0.259237 | standard |
| 2.52121 | 1.0 | standard |
| 7.52383 | 0.262316 | standard |
| 7.55292 | 0.253356 | standard |
| 2.52121 | 1.0 | standard |
| 7.52387 | 0.257188 | standard |
| 7.55305 | 0.266442 | standard |
| 2.52121 | 1.0 | standard |
| 7.52385 | 0.249442 | standard |
| 7.5531 | 0.263335 | standard |