4-Cyano-5-methylsulfanylthiophene-2-carboxylic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.11792 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H5NO2S2/c1-11-7-4(3-8)2-5(12-7)6(9)10/h2H,1H3,(H,9,10) | |
| Note 1 | large contaminant 3.53,3.63 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 4-Cyano-5-methylsulfanylthiophene-2-carboxylic acid | 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 | |
|---|---|---|---|---|
| 13 | 2.703 | 7.73 | -14.0 | 0 |
| 14 | 0 | 2.704 | 7.73 | 0 |
| 15 | 0 | 0 | 2.703 | 0 |
| 16 | 0 | 0 | 0 | 8.165 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.70351 | 1.00002 | standard |
| 8.16551 | 0.335732 | standard |
| 2.70351 | 1.0 | standard |
| 8.16551 | 0.33333 | standard |
| 2.70351 | 1.0 | standard |
| 8.16551 | 0.333352 | standard |
| 2.70351 | 1.0 | standard |
| 8.16551 | 0.333374 | standard |
| 2.70351 | 1.0 | standard |
| 8.16551 | 0.333387 | standard |
| 2.70351 | 1.0 | standard |
| 8.16551 | 0.3334 | standard |
| 2.70351 | 1.0 | standard |
| 8.16551 | 0.333608 | standard |
| 2.70351 | 1.00001 | standard |
| 8.16551 | 0.33395 | standard |
| 2.70351 | 1.00001 | standard |
| 8.16551 | 0.334422 | standard |
| 2.70351 | 1.00001 | standard |
| 8.16551 | 0.335018 | standard |
| 2.70351 | 1.00002 | standard |
| 8.16551 | 0.335732 | standard |
| 2.70351 | 1.00002 | standard |
| 8.16551 | 0.336554 | standard |
| 2.70351 | 1.00002 | standard |
| 8.16551 | 0.337003 | standard |
| 2.70351 | 1.00002 | standard |
| 8.16551 | 0.337476 | standard |
| 2.70351 | 1.00002 | standard |
| 8.16551 | 0.338488 | standard |
| 2.70351 | 1.00002 | standard |
| 8.16551 | 0.339025 | standard |
| 2.70351 | 1.00002 | standard |
| 8.16551 | 0.33958 | standard |
| 2.70351 | 1.00001 | standard |
| 8.16551 | 0.343234 | standard |