N-N-dimethylglycine
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.00207 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) | |
| pKa | 9.89 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| N,N-Dimethylglycine | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 8 | 9 | 10 | 11 | 12 | 13 | 14 | 15 | |
|---|---|---|---|---|---|---|---|---|
| 8 | 2.917 | -12.5 | -12.5 | 0 | 0 | 0 | 0 | 0 |
| 9 | 0 | 2.917 | -12.5 | 0 | 0 | 0 | 0 | 0 |
| 10 | 0 | 0 | 2.917 | 0 | 0 | 0 | 0 | 0 |
| 11 | 0 | 0 | 0 | 2.917 | -12.5 | -12.5 | 0 | 0 |
| 12 | 0 | 0 | 0 | 0 | 2.917 | -12.5 | 0 | 0 |
| 13 | 0 | 0 | 0 | 0 | 0 | 2.917 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 0 | 0 | 3.712 | -12.4 |
| 15 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.719 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 2.91696 | 1.0 | standard |
| 3.71556 | 0.322851 | standard |
| 2.91696 | 1.0 | standard |
| 3.71555 | 0.333718 | standard |
| 2.91696 | 1.0 | standard |
| 3.71556 | 0.333428 | standard |
| 2.91696 | 1.0 | standard |
| 3.71561 | 0.332543 | standard |
| 2.91696 | 1.0 | standard |
| 3.71561 | 0.332704 | standard |
| 2.91696 | 1.0 | standard |
| 3.71561 | 0.3329 | standard |
| 2.91696 | 1.0 | standard |
| 3.71561 | 0.331469 | standard |
| 2.91696 | 1.0 | standard |
| 3.71556 | 0.328968 | standard |
| 2.91696 | 1.0 | standard |
| 3.71556 | 0.322773 | standard |
| 2.91696 | 1.0 | standard |
| 3.71556 | 0.31127 | standard |
| 2.91696 | 1.0 | standard |
| 3.69449 | 0.00421801 | standard |
| 3.71561 | 0.296911 | standard |
| 3.73664 | 0.004308 | standard |
| 2.91696 | 1.0 | standard |
| 3.69731 | 0.00565962 | standard |
| 3.71561 | 0.271888 | standard |
| 3.73381 | 0.00580751 | standard |
| 2.91696 | 1.0 | standard |
| 3.69849 | 0.00638708 | standard |
| 3.71556 | 0.257048 | standard |
| 3.73273 | 0.00619141 | standard |
| 2.91696 | 1.0 | standard |
| 3.69948 | 0.00697146 | standard |
| 3.71562 | 0.240441 | standard |
| 3.73175 | 0.00704246 | standard |
| 2.91696 | 1.0 | standard |
| 3.70105 | 0.00836262 | standard |
| 3.71508 | 0.218272 | standard |
| 3.71604 | 0.218258 | standard |
| 3.73007 | 0.00874548 | standard |
| 2.91696 | 1.0 | standard |
| 3.70174 | 0.0094161 | standard |
| 3.715 | 0.207105 | standard |
| 3.71622 | 0.206897 | standard |
| 3.72938 | 0.00970011 | standard |
| 2.91696 | 1.0 | standard |
| 3.70233 | 0.0107527 | standard |
| 3.71485 | 0.197787 | standard |
| 3.71628 | 0.198065 | standard |
| 3.72879 | 0.0102209 | standard |
| 2.91696 | 1.0 | standard |
| 3.70342 | 0.0121674 | standard |
| 3.7148 | 0.186629 | standard |
| 3.71643 | 0.18657 | standard |
| 3.7277 | 0.0119725 | standard |
| 2.91696 | 1.0 | standard |
| 3.705 | 0.015151 | standard |
| 3.71455 | 0.169126 | standard |
| 3.71658 | 0.169028 | standard |
| 3.72612 | 0.0155249 | standard |