Piperazine-2-one
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.01(MHz) | |
| RMSD of the fit | 0.02483 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7) | |
| Note 1 | 8,9?10,11 | |
| Note 2 | one methylene is broad (conformational exchange?) |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Piperazine-2-one | 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 | |
|---|---|---|---|---|---|---|
| 8 | 3.044 | -14.0 | 5.679 | 5.679 | 0 | 0 |
| 9 | 0 | 3.044 | 5.679 | 5.679 | 0 | 0 |
| 10 | 0 | 0 | 3.388 | -14.0 | 0 | 0 |
| 11 | 0 | 0 | 0 | 3.388 | 0 | 0 |
| 12 | 0 | 0 | 0 | 0 | 3.481 | -14.0 |
| 13 | 0 | 0 | 0 | 0 | 0 | 3.481 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.04421 | 0.645416 | standard |
| 3.38781 | 0.649452 | standard |
| 3.48133 | 1.0 | standard |
| 3.15794 | 0.625449 | standard |
| 3.47042 | 1.0 | standard |
| 3.05002 | 0.490945 | standard |
| 3.10894 | 0.487145 | standard |
| 3.47636 | 1.0 | standard |
| 3.04338 | 0.504844 | standard |
| 3.47706 | 1.0 | standard |
| 3.04283 | 0.521138 | standard |
| 3.39955 | 0.657043 | standard |
| 3.47737 | 1.0 | standard |
| 3.04276 | 0.539727 | standard |
| 3.39532 | 0.653716 | standard |
| 3.47819 | 1.0 | standard |
| 3.04369 | 0.620765 | standard |
| 3.38869 | 0.654174 | standard |
| 3.48117 | 1.0 | standard |
| 3.04402 | 0.635826 | standard |
| 3.38806 | 0.651611 | standard |
| 3.4813 | 1.00001 | standard |
| 3.04417 | 0.640535 | standard |
| 3.38793 | 0.648932 | standard |
| 3.48132 | 1.0 | standard |
| 3.04419 | 0.64323 | standard |
| 3.38783 | 0.648487 | standard |
| 3.48133 | 1.0 | standard |
| 3.04421 | 0.64542 | standard |
| 3.38781 | 0.649113 | standard |
| 3.48133 | 1.0 | standard |
| 3.04425 | 0.644547 | standard |
| 3.38777 | 0.647021 | standard |
| 3.48133 | 1.0 | standard |
| 3.04424 | 0.645384 | standard |
| 3.38778 | 0.647902 | standard |
| 3.48133 | 1.0 | standard |
| 3.04427 | 0.645606 | standard |
| 3.38778 | 0.647198 | standard |
| 3.48133 | 1.0 | standard |
| 3.04428 | 0.644991 | standard |
| 3.38774 | 0.647991 | standard |
| 3.48133 | 1.0 | standard |
| 3.04427 | 0.646783 | standard |
| 3.38775 | 0.648326 | standard |
| 3.48133 | 1.0 | standard |
| 3.04427 | 0.64693 | standard |
| 3.38775 | 0.648388 | standard |
| 3.48133 | 1.0 | standard |
| 3.04427 | 0.646654 | standard |
| 3.38775 | 0.647505 | standard |
| 3.48133 | 1.0 | standard |