2,4-Dimethyl-1,3-thiazole-5-carboxylic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01882 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H7NO2S/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2,4-Dimethyl-1,3-thiazole-5-carboxylic acid | 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 | 15 | 16 | |
|---|---|---|---|---|---|---|
| 11 | 2.523 | -14.0 | -14.0 | 0 | 0 | 0 |
| 12 | 0 | 2.523 | -14.0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 2.523 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 2.602 | -14.0 | -14.0 |
| 15 | 0 | 0 | 0 | 0 | 2.602 | -14.0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 2.602 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.5227 | 1.0 | standard |
| 2.60165 | 0.997508 | standard |
| 2.52337 | 1.0 | standard |
| 2.60098 | 0.999865 | standard |
| 2.52284 | 1.00001 | standard |
| 2.6015 | 0.99778 | standard |
| 2.52274 | 0.999409 | standard |
| 2.6016 | 1.00001 | standard |
| 2.52273 | 1.00001 | standard |
| 2.60162 | 0.999425 | standard |
| 2.52272 | 0.999751 | standard |
| 2.60163 | 1.0 | standard |
| 2.5227 | 1.0 | standard |
| 2.60165 | 0.99882 | standard |
| 2.5227 | 1.0 | standard |
| 2.60165 | 0.999707 | standard |
| 2.5227 | 1.0 | standard |
| 2.60165 | 0.998064 | standard |
| 2.5227 | 1.0 | standard |
| 2.60165 | 0.998001 | standard |
| 2.5227 | 1.0 | standard |
| 2.60165 | 0.998153 | standard |
| 2.5227 | 1.0 | standard |
| 2.60165 | 0.999079 | standard |
| 2.5227 | 1.0 | standard |
| 2.60165 | 0.99829 | standard |
| 2.5227 | 1.0 | standard |
| 2.60165 | 0.998541 | standard |
| 2.5227 | 0.998398 | standard |
| 2.60165 | 1.0 | standard |
| 2.5227 | 1.0 | standard |
| 2.60165 | 0.999304 | standard |
| 2.5227 | 0.99887 | standard |
| 2.60165 | 1.0 | standard |
| 2.5227 | 1.0 | standard |
| 2.60165 | 0.998822 | standard |