Betaine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.13(MHz) | |
| RMSD of the fit | 0.01048 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 | |
| Note 1 | Oscar Li |
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 | 3.256 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 10 | 0 | 3.256 | -12.4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 11 | 0 | 0 | 3.256 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 0 | 0 | 3.256 | 0 | -12.4 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 0 | 0 | 3.256 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 0 | 3.256 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 0 | 0 | 3.256 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.256 | -12.4 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.256 | 0 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.897 | -12.4 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.897 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.25568 | 1.0 | standard |
| 3.89742 | 0.222229 | standard |
| 3.25568 | 1.0 | standard |
| 3.89741 | 0.223639 | standard |
| 3.25568 | 1.0 | standard |
| 3.89742 | 0.222853 | standard |
| 3.25568 | 1.0 | standard |
| 3.89742 | 0.222577 | standard |
| 3.25568 | 1.0 | standard |
| 3.89742 | 0.222503 | standard |
| 3.25568 | 1.0 | standard |
| 3.89742 | 0.222449 | standard |
| 3.25568 | 1.0 | standard |
| 3.89742 | 0.222279 | standard |
| 3.25568 | 1.0 | standard |
| 3.89742 | 0.222247 | standard |
| 3.25568 | 1.0 | standard |
| 3.89742 | 0.222236 | standard |
| 3.25568 | 1.0 | standard |
| 3.89742 | 0.222231 | standard |
| 3.25568 | 1.0 | standard |
| 3.89742 | 0.222229 | standard |
| 3.25568 | 1.0 | standard |
| 3.89742 | 0.222227 | standard |
| 3.25568 | 1.0 | standard |
| 3.89742 | 0.222226 | standard |
| 3.25568 | 1.0 | standard |
| 3.89742 | 0.222226 | standard |
| 3.25568 | 1.0 | standard |
| 3.89742 | 0.222225 | standard |
| 3.25568 | 1.0 | standard |
| 3.89742 | 0.222225 | standard |
| 3.25568 | 1.0 | standard |
| 3.89742 | 0.222224 | standard |
| 3.25568 | 1.0 | standard |
| 3.89742 | 0.222224 | standard |
| 3.25568 | 1.0 | standard |
| 3.89742 | 0.222224 | standard |