2-(2-Methyl-1,3-thiazol-4-yl)acetic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01649 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H7NO2S/c1-4-7-5(3-10-4)2-6(8)9/h3H,2H2,1H3,(H,8,9) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(2-Methyl-1,3-thiazol-4-yl)acetic 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 | 2.65 | -14.0 | -14.0 | 0 | 0 | 0 |
| 12 | 0 | 2.65 | -14.0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 2.65 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 3.601 | -14.0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 3.601 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 7.042 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.65015 | 1.0 | standard |
| 3.60145 | 0.666254 | standard |
| 7.04173 | 0.333214 | standard |
| 2.65015 | 1.0 | standard |
| 3.60145 | 0.666868 | standard |
| 7.04173 | 0.333175 | standard |
| 2.65015 | 1.0 | standard |
| 3.60145 | 0.666812 | standard |
| 7.04173 | 0.332228 | standard |
| 2.65015 | 1.0 | standard |
| 3.60145 | 0.666936 | standard |
| 7.04173 | 0.33339 | standard |
| 2.65015 | 1.0 | standard |
| 3.60145 | 0.666739 | standard |
| 7.04173 | 0.333149 | standard |
| 2.65015 | 1.0 | standard |
| 3.60145 | 0.666089 | standard |
| 7.04173 | 0.333307 | standard |
| 2.65015 | 1.0 | standard |
| 3.60145 | 0.666667 | standard |
| 7.04173 | 0.332662 | standard |
| 2.65015 | 1.0 | standard |
| 3.60145 | 0.666406 | standard |
| 7.04173 | 0.33329 | standard |
| 2.65015 | 1.0 | standard |
| 3.60145 | 0.666414 | standard |
| 7.04173 | 0.33271 | standard |
| 2.65015 | 1.0 | standard |
| 3.60145 | 0.666352 | standard |
| 7.04173 | 0.333316 | standard |
| 2.65015 | 1.0 | standard |
| 3.60145 | 0.666505 | standard |
| 7.04173 | 0.333253 | standard |
| 2.65015 | 1.0 | standard |
| 3.60145 | 0.666258 | standard |
| 7.04173 | 0.333163 | standard |
| 2.65015 | 1.0 | standard |
| 3.60145 | 0.666665 | standard |
| 7.04173 | 0.332687 | standard |
| 2.65015 | 1.0 | standard |
| 3.60145 | 0.666458 | standard |
| 7.04173 | 0.333364 | standard |
| 2.65015 | 1.0 | standard |
| 3.60145 | 0.666028 | standard |
| 7.04173 | 0.333101 | standard |
| 2.65015 | 1.0 | standard |
| 3.60145 | 0.666668 | standard |
| 7.04173 | 0.333331 | standard |
| 2.65015 | 1.0 | standard |
| 3.60145 | 0.666452 | standard |
| 7.04173 | 0.333273 | standard |
| 2.65015 | 1.0 | standard |
| 3.60145 | 0.666643 | standard |
| 7.04173 | 0.333322 | standard |