2-(Methylthio)-4,5-dihydro-1H-imidazole hydrobromide
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.03701 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C4H8N2S.BrH/c1-7-4-5-2-3-6-4;/h2-3H2,1H3,(H,5,6);1H | |
| Note 1 | no coupling for 13,14,11,12 (identical?) | |
| Note 2 | HSQC | |
| Note 3 | figure |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 2-(Methylthio)-4,5-dihydro-1H-imidazole hydrobromide | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 8 | 9 | 10 | 11 | 12 | 13 | 14 | |
|---|---|---|---|---|---|---|---|
| 8 | 3.926 | -14.0 | -14.0 | 0 | 0 | 0 | 0 |
| 9 | 0 | 3.926 | -14.0 | 0 | 0 | 0 | 0 |
| 10 | 0 | 0 | 3.926 | 0 | 0 | 0 | 0 |
| 11 | 0 | 0 | 0 | 2.61 | -14.0 | 5.6 | 5.6 |
| 12 | 0 | 0 | 0 | 0 | 2.61 | 5.6 | 5.6 |
| 13 | 0 | 0 | 0 | 0 | 0 | 2.61 | -14.0 |
| 14 | 0 | 0 | 0 | 0 | 0 | 0 | 2.61 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.61018 | 1.0 | standard |
| 3.92638 | 0.749913 | standard |
| 2.61018 | 1.0 | standard |
| 3.92638 | 0.750186 | standard |
| 2.61018 | 1.0 | standard |
| 3.92638 | 0.749552 | standard |
| 2.61018 | 1.0 | standard |
| 3.92638 | 0.749727 | standard |
| 2.61018 | 1.0 | standard |
| 3.92638 | 0.749386 | standard |
| 2.61018 | 1.0 | standard |
| 3.92638 | 0.749363 | standard |
| 2.61018 | 1.0 | standard |
| 3.92638 | 0.749772 | standard |
| 2.61018 | 1.0 | standard |
| 3.92638 | 0.749979 | standard |
| 2.61018 | 1.0 | standard |
| 3.92638 | 0.749623 | standard |
| 2.61018 | 1.0 | standard |
| 3.92638 | 0.750627 | standard |
| 2.61018 | 1.0 | standard |
| 3.92638 | 0.750039 | standard |
| 2.61018 | 1.0 | standard |
| 3.92638 | 0.749366 | standard |
| 2.61018 | 1.0 | standard |
| 3.92638 | 0.749775 | standard |
| 2.61018 | 1.0 | standard |
| 3.92638 | 0.749071 | standard |
| 2.61018 | 1.0 | standard |
| 3.92638 | 0.750031 | standard |
| 2.61018 | 1.0 | standard |
| 3.92638 | 0.749812 | standard |
| 2.61018 | 1.0 | standard |
| 3.92638 | 0.749428 | standard |
| 2.61018 | 1.0 | standard |
| 3.92638 | 0.749705 | standard |