3-Chlorothieno[2,3-b]thiophene-2-carboxylic acid
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.01884 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H3ClO2S2/c8-4-3-1-2-11-7(3)12-5(4)6(9)10/h1-2H,(H,9,10) | |
| Note 1 | 13?14 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-Chlorothieno[2,3-b]thiophene-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 | |
|---|---|---|
| 13 | 7.348 | 5.565 |
| 14 | 0 | 7.601 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 7.34376 | 0.932825 | standard |
| 7.35306 | 0.999439 | standard |
| 7.59668 | 1.00003 | standard |
| 7.60589 | 0.933457 | standard |
| 7.26147 | 0.373947 | standard |
| 7.40026 | 1.0 | standard |
| 7.54939 | 1.0 | standard |
| 7.68817 | 0.373947 | standard |
| 7.29405 | 0.510384 | standard |
| 7.38657 | 1.0 | standard |
| 7.56308 | 1.0 | standard |
| 7.65559 | 0.510384 | standard |
| 7.30915 | 0.60071 | standard |
| 7.37853 | 1.00001 | standard |
| 7.57112 | 0.99996 | standard |
| 7.64059 | 0.600624 | standard |
| 7.31399 | 0.634872 | standard |
| 7.37565 | 1.00001 | standard |
| 7.57399 | 0.999952 | standard |
| 7.63575 | 0.634775 | standard |
| 7.31775 | 0.663785 | standard |
| 7.37327 | 1.00001 | standard |
| 7.57637 | 0.999944 | standard |
| 7.632 | 0.663678 | standard |
| 7.33386 | 0.813386 | standard |
| 7.36168 | 0.999849 | standard |
| 7.58807 | 1.00002 | standard |
| 7.61578 | 0.813598 | standard |
| 7.33891 | 0.871332 | standard |
| 7.35742 | 1.00002 | standard |
| 7.59223 | 1.00002 | standard |
| 7.61074 | 0.871332 | standard |
| 7.34138 | 0.90184 | standard |
| 7.35524 | 1.00002 | standard |
| 7.5944 | 0.999648 | standard |
| 7.60836 | 0.90142 | standard |
| 7.34287 | 0.920658 | standard |
| 7.35395 | 1.00002 | standard |
| 7.59579 | 1.00002 | standard |
| 7.60688 | 0.920658 | standard |
| 7.34376 | 0.932824 | standard |
| 7.35306 | 0.999439 | standard |
| 7.59668 | 1.00003 | standard |
| 7.60589 | 0.933456 | standard |
| 7.34445 | 0.942659 | standard |
| 7.35237 | 1.00003 | standard |
| 7.59728 | 1.00003 | standard |
| 7.6052 | 0.942659 | standard |
| 7.34475 | 0.945638 | standard |
| 7.35217 | 0.999275 | standard |
| 7.59757 | 1.00003 | standard |
| 7.6049 | 0.946437 | standard |
| 7.34495 | 0.948815 | standard |
| 7.35197 | 0.999242 | standard |
| 7.59777 | 1.00003 | standard |
| 7.6047 | 0.949644 | standard |
| 7.34534 | 0.954194 | standard |
| 7.35158 | 0.999133 | standard |
| 7.59817 | 1.00003 | standard |
| 7.6043 | 0.955133 | standard |
| 7.34554 | 0.957421 | standard |
| 7.35138 | 1.00003 | standard |
| 7.59827 | 1.00003 | standard |
| 7.60411 | 0.957421 | standard |
| 7.34574 | 0.959512 | standard |
| 7.35128 | 1.00003 | standard |
| 7.59846 | 1.00003 | standard |
| 7.60401 | 0.959512 | standard |
| 7.34633 | 1.00003 | standard |
| 7.35059 | 1.00003 | standard |
| 7.59906 | 1.00003 | standard |
| 7.60331 | 1.00003 | standard |