1-(1H-pyrazol-5-yl)ethan-1-one hydrochloride
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.07445 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C5H6N2O.ClH/c1-4(8)5-2-3-6-7-5;/h2-3H,1H3,(H,6,7);1H | |
| Note 1 | 12,13 low intensity |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| 1-(1H-pyrazol-5-yl)ethan-1-one hydrochloride | Solute | 75uM |
| DSS | Reference | 15uM |
| bis-Tris-d19 | Buffer | 11mM |
| NaCl | . | 150mM |
| NaN3 | . | 0.04%. |
| Na Formate | . | 200uM |
Spin System Matrix
| 9 | 10 | 11 | 12 | 13 | |
|---|---|---|---|---|---|
| 9 | 2.611 | -14.0 | 7.87 | 0 | 0 |
| 10 | 0 | 2.611 | 7.87 | 0 | 0 |
| 11 | 0 | 0 | 2.61 | 0 | 0 |
| 12 | 0 | 0 | 0 | 6.927 | 6.097 |
| 13 | 0 | 0 | 0 | 0 | 7.8 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.61048 | 1.0 | standard |
| 6.92454 | 0.243195 | standard |
| 6.9287 | 0.243195 | standard |
| 7.79841 | 0.244334 | standard |
| 7.8022 | 0.244334 | standard |
| 2.61048 | 1.0 | standard |
| 6.97492 | 0.262808 | standard |
| 7.75235 | 0.26262 | standard |
| 2.61048 | 1.0 | standard |
| 6.95667 | 0.254208 | standard |
| 7.7703 | 0.254033 | standard |
| 2.61048 | 1.0 | standard |
| 6.94824 | 0.250698 | standard |
| 7.77873 | 0.250525 | standard |
| 2.61048 | 1.0 | standard |
| 6.94557 | 0.2496 | standard |
| 7.78151 | 0.24956 | standard |
| 2.61048 | 1.0 | standard |
| 6.94328 | 0.248913 | standard |
| 7.78359 | 0.248721 | standard |
| 2.61048 | 1.0 | standard |
| 6.93406 | 0.24522 | standard |
| 7.79301 | 0.245559 | standard |
| 2.61048 | 1.0 | standard |
| 6.92295 | 0.243297 | standard |
| 6.93079 | 0.243873 | standard |
| 7.79609 | 0.24387 | standard |
| 7.80392 | 0.243293 | standard |
| 2.61048 | 1.0 | standard |
| 6.92355 | 0.243399 | standard |
| 6.9296 | 0.2434 | standard |
| 7.79752 | 0.244161 | standard |
| 7.8032 | 0.24416 | standard |
| 2.61048 | 1.0 | standard |
| 6.92424 | 0.243661 | standard |
| 6.929 | 0.243662 | standard |
| 7.79796 | 0.24366 | standard |
| 7.80273 | 0.24366 | standard |
| 2.61048 | 1.0 | standard |
| 6.92454 | 0.243197 | standard |
| 6.9287 | 0.243197 | standard |
| 7.79841 | 0.244336 | standard |
| 7.8022 | 0.244336 | standard |
| 2.61048 | 1.0 | standard |
| 6.92508 | 0.245045 | standard |
| 6.92816 | 0.245045 | standard |
| 7.79857 | 0.243701 | standard |
| 7.80204 | 0.243702 | standard |
| 2.61048 | 1.0 | standard |
| 6.92508 | 0.243965 | standard |
| 6.92826 | 0.243965 | standard |
| 7.79872 | 0.243964 | standard |
| 7.80189 | 0.243964 | standard |
| 2.61048 | 1.0 | standard |
| 6.92511 | 0.243854 | standard |
| 6.92813 | 0.243854 | standard |
| 7.79874 | 0.243853 | standard |
| 7.80176 | 0.243853 | standard |
| 2.61048 | 1.0 | standard |
| 6.92541 | 0.244791 | standard |
| 6.92793 | 0.244791 | standard |
| 7.79905 | 0.24479 | standard |
| 7.80157 | 0.24479 | standard |
| 2.61048 | 1.0 | standard |
| 6.92532 | 0.243837 | standard |
| 6.92792 | 0.243837 | standard |
| 7.79895 | 0.243837 | standard |
| 7.80156 | 0.243837 | standard |
| 2.61048 | 1.0 | standard |
| 6.92552 | 0.245372 | standard |
| 6.92772 | 0.245372 | standard |
| 7.79903 | 0.243466 | standard |
| 7.80158 | 0.243466 | standard |
| 2.61048 | 1.0 | standard |
| 6.92577 | 0.245883 | standard |
| 6.92747 | 0.245883 | standard |
| 7.7994 | 0.245883 | standard |
| 7.80111 | 0.245883 | standard |