1-(2,5-Dichloro-3-thienyl)ethan-1-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02590 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C6H4Cl2OS/c1-3(9)4-2-5(7)10-6(4)8/h2H,1H3 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-(2,5-Dichloro-3-thienyl)ethan-1-one | 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 | |
|---|---|---|---|---|
| 11 | 2.589 | -14.0 | -14.0 | 0 |
| 12 | 0 | 2.589 | -14.0 | 0 |
| 13 | 0 | 0 | 2.589 | 0 |
| 14 | 0 | 0 | 0 | 7.344 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.58935 | 1.0 | standard |
| 7.34395 | 0.333706 | standard |
| 2.58935 | 1.0 | standard |
| 7.34395 | 0.332379 | standard |
| 2.58935 | 1.0 | standard |
| 7.34395 | 0.333259 | standard |
| 2.58935 | 1.0 | standard |
| 7.34395 | 0.332964 | standard |
| 2.58935 | 1.0 | standard |
| 7.34395 | 0.333332 | standard |
| 2.58935 | 1.0 | standard |
| 7.34395 | 0.333333 | standard |
| 2.58935 | 1.0 | standard |
| 7.34395 | 0.333325 | standard |
| 2.58935 | 1.0 | standard |
| 7.34395 | 0.333783 | standard |
| 2.58935 | 1.0 | standard |
| 7.34395 | 0.333333 | standard |
| 2.58935 | 1.0 | standard |
| 7.34395 | 0.333162 | standard |
| 2.58935 | 1.0 | standard |
| 7.34395 | 0.333333 | standard |
| 2.58935 | 1.0 | standard |
| 7.34395 | 0.333333 | standard |
| 2.58935 | 1.0 | standard |
| 7.34395 | 0.333331 | standard |
| 2.58935 | 1.0 | standard |
| 7.34395 | 0.333333 | standard |
| 2.58935 | 1.0 | standard |
| 7.34395 | 0.333332 | standard |
| 2.58935 | 1.0 | standard |
| 7.34395 | 0.333172 | standard |
| 2.58935 | 1.0 | standard |
| 7.34395 | 0.330713 | standard |
| 2.58935 | 1.0 | standard |
| 7.34395 | 0.333333 | standard |