6-Chloro-5-methyl-1H-1,2,3-benzotriazole
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02540 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C7H6ClN3/c1-4-2-6-7(3-5(4)8)10-11-9-6/h2-3H,1H3,(H,9,10,11) | |
| Note 1 | 15?16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 6-Chloro-5-methyl-1H-1,2,3-benzotriazole | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 12 | 13 | 14 | 15 | 16 | |
|---|---|---|---|---|---|
| 12 | 2.516 | -14.0 | -14.0 | 0 | 0 |
| 13 | 0 | 2.516 | -14.0 | 0 | 0 |
| 14 | 0 | 0 | 2.516 | 0 | 0 |
| 15 | 0 | 0 | 0 | 7.833 | 0.5 |
| 16 | 0 | 0 | 0 | 0 | 8.012 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.51615 | 1.0 | standard |
| 7.83333 | 0.315484 | standard |
| 8.01157 | 0.315486 | standard |
| 2.51615 | 1.0 | standard |
| 7.83382 | 0.319403 | standard |
| 8.0111 | 0.31975 | standard |
| 2.51615 | 1.0 | standard |
| 7.8335 | 0.315852 | standard |
| 8.0114 | 0.315853 | standard |
| 2.51615 | 1.0 | standard |
| 7.83343 | 0.313872 | standard |
| 8.01147 | 0.313859 | standard |
| 2.51615 | 1.0 | standard |
| 7.8333 | 0.313984 | standard |
| 8.01148 | 0.314044 | standard |
| 2.51615 | 1.0 | standard |
| 7.83333 | 0.313445 | standard |
| 8.01157 | 0.313774 | standard |
| 2.51615 | 1.0 | standard |
| 7.83328 | 0.314286 | standard |
| 8.01162 | 0.314286 | standard |
| 2.51615 | 1.0 | standard |
| 7.83328 | 0.311919 | standard |
| 8.01157 | 0.314124 | standard |
| 2.51615 | 1.0 | standard |
| 7.83333 | 0.314171 | standard |
| 8.01157 | 0.314152 | standard |
| 2.51615 | 1.0 | standard |
| 7.83333 | 0.314531 | standard |
| 8.01157 | 0.314531 | standard |
| 2.51615 | 1.0 | standard |
| 7.83333 | 0.314965 | standard |
| 8.01157 | 0.314721 | standard |
| 2.51615 | 1.0 | standard |
| 7.83333 | 0.309831 | standard |
| 8.01157 | 0.30983 | standard |
| 2.51615 | 1.0 | standard |
| 7.83333 | 0.31745 | standard |
| 8.01157 | 0.317445 | standard |
| 2.51615 | 1.0 | standard |
| 7.83333 | 0.314609 | standard |
| 8.01157 | 0.314624 | standard |
| 2.51615 | 1.0 | standard |
| 7.83333 | 0.310306 | standard |
| 8.01157 | 0.310312 | standard |
| 2.51615 | 1.0 | standard |
| 7.83333 | 0.308841 | standard |
| 8.01157 | 0.308841 | standard |
| 2.51615 | 1.0 | standard |
| 7.83328 | 0.313007 | standard |
| 8.01162 | 0.312616 | standard |
| 2.51615 | 1.0 | standard |
| 7.83333 | 0.311558 | standard |
| 8.01157 | 0.311518 | standard |