Betaine
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.00592 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 | |
| pKa | 1.83at0C | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| betaine | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 9 | 10 | 11 | 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 9 | 3.255 | -12.5 | -12.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 10 | 0 | 3.255 | -12.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 11 | 0 | 0 | 3.255 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 0 | 0 | 3.255 | -12.5 | -12.5 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 0 | 0 | 3.255 | -12.5 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 0 | 3.255 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 0 | 0 | 3.255 | -12.5 | -12.5 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.255 | -12.5 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.255 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.896 | -12.4 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.896 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.25539 | 1.0 | standard |
| 3.89554 | 0.228069 | standard |
| 3.25539 | 1.0 | standard |
| 3.89553 | 0.229281 | standard |
| 3.25539 | 1.0 | standard |
| 3.89553 | 0.228598 | standard |
| 3.25539 | 1.0 | standard |
| 3.89554 | 0.22836 | standard |
| 3.25539 | 1.0 | standard |
| 3.89554 | 0.228296 | standard |
| 3.25539 | 1.0 | standard |
| 3.89554 | 0.228251 | standard |
| 3.25539 | 1.0 | standard |
| 3.89554 | 0.228107 | standard |
| 3.25539 | 1.0 | standard |
| 3.89554 | 0.228082 | standard |
| 3.25539 | 1.0 | standard |
| 3.89554 | 0.228073 | standard |
| 3.25539 | 1.0 | standard |
| 3.89554 | 0.228069 | standard |
| 3.25539 | 1.0 | standard |
| 3.89554 | 0.228067 | standard |
| 3.25539 | 1.0 | standard |
| 3.89554 | 0.228066 | standard |
| 3.25539 | 1.0 | standard |
| 3.89554 | 0.228066 | standard |
| 3.25539 | 1.0 | standard |
| 3.89554 | 0.228065 | standard |
| 3.25539 | 1.0 | standard |
| 3.89554 | 0.228065 | standard |
| 3.25539 | 1.0 | standard |
| 3.89554 | 0.228065 | standard |
| 3.25539 | 1.0 | standard |
| 3.89554 | 0.228064 | standard |
| 3.25539 | 1.0 | standard |
| 3.89554 | 0.228064 | standard |
| 3.25539 | 1.0 | standard |
| 3.89554 | 0.228064 | standard |