3-(4-Chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole hydrobromide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03545 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H9ClN2S.BrH/c12-9-3-1-8(2-4-9)10-7-15-11-13-5-6-14(10)11;/h1-4,7H,5-6H2;1H | |
| Note 1 | 20,21,22,23 almost completely saturated |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 3-(4-Chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole hydrobromide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | |
|---|---|---|---|---|---|---|---|---|---|
| 16 | 7.57 | 1.5 | 7.569 | 0 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 7.57 | 0 | 7.569 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 7.563 | 1.5 | 0 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.563 | 0 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 4.389 | -14.0 | 9.937 | 9.937 | 0 |
| 21 | 0 | 0 | 0 | 0 | 0 | 4.389 | 9.937 | 9.937 | 0 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 4.496 | -14.0 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.496 | 0 |
| 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.831 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 4.37042 | 0.0744939 | standard |
| 4.37271 | 0.0781377 | standard |
| 4.38885 | 0.214006 | standard |
| 4.40469 | 0.157321 | standard |
| 4.4809 | 0.157313 | standard |
| 4.49673 | 0.211479 | standard |
| 4.51288 | 0.0781497 | standard |
| 4.51517 | 0.0745019 | standard |
| 6.83115 | 0.309564 | standard |
| 7.55292 | 0.0456206 | standard |
| 7.56632 | 1.0 | standard |
| 7.57983 | 0.0454115 | standard |