Methyl 3-chloro-4-methylthiophene-2-carboxylate
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02439 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H7ClO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,1-2H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Methyl 3-chloro-4-methylthiophene-2-carboxylate | 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 | 17 | 18 | |
|---|---|---|---|---|---|---|---|
| 12 | 2.222 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 2.222 | -14.0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 2.222 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 3.885 | -14.0 | -14.0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 3.885 | -14.0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 3.885 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 7.498 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.22177 | 0.998406 | standard |
| 3.88512 | 1.0 | standard |
| 7.49818 | 0.332873 | standard |
| 2.22177 | 1.0 | standard |
| 3.88512 | 0.998925 | standard |
| 7.49818 | 0.332246 | standard |
| 2.22177 | 1.0 | standard |
| 3.88512 | 0.9982 | standard |
| 7.49818 | 0.332362 | standard |
| 2.22177 | 1.0 | standard |
| 3.88512 | 0.998388 | standard |
| 7.49818 | 0.33194 | standard |
| 2.22177 | 1.0 | standard |
| 3.88512 | 0.999299 | standard |
| 7.49818 | 0.332355 | standard |
| 2.22177 | 1.0 | standard |
| 3.88512 | 0.99842 | standard |
| 7.49818 | 0.331905 | standard |
| 2.22177 | 1.0 | standard |
| 3.88512 | 0.999949 | standard |
| 7.49818 | 0.33278 | standard |
| 2.22177 | 0.999522 | standard |
| 3.88512 | 1.0 | standard |
| 7.49818 | 0.332685 | standard |
| 2.22177 | 0.99994 | standard |
| 3.88512 | 1.0 | standard |
| 7.49818 | 0.332412 | standard |
| 2.22177 | 1.0 | standard |
| 3.88512 | 0.999933 | standard |
| 7.49818 | 0.332442 | standard |
| 2.22177 | 0.999606 | standard |
| 3.88512 | 1.0 | standard |
| 7.49818 | 0.33224 | standard |
| 2.22177 | 1.0 | standard |
| 3.88512 | 0.999681 | standard |
| 7.49818 | 0.331768 | standard |
| 2.22177 | 1.0 | standard |
| 3.88512 | 0.999673 | standard |
| 7.49818 | 0.332388 | standard |
| 2.22177 | 1.0 | standard |
| 3.88512 | 0.999915 | standard |
| 7.49818 | 0.332742 | standard |
| 2.22177 | 0.999414 | standard |
| 3.88512 | 1.0 | standard |
| 7.49818 | 0.333065 | standard |
| 2.22177 | 1.0 | standard |
| 3.88512 | 0.999037 | standard |
| 7.49818 | 0.332422 | standard |
| 2.22177 | 1.0 | standard |
| 3.88512 | 0.999258 | standard |
| 7.49818 | 0.331745 | standard |
| 2.22177 | 1.0 | standard |
| 3.88512 | 0.99936 | standard |
| 7.49818 | 0.3308 | standard |