Betaine-aldehyde
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.14416 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 | |
| Note 1 | missing peaks 17,18 | |
| Note 2 | aldehyde hydrated |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Betaine aldehyde | 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 | 16 | 17 | 18 | 19 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 8 | 3.225 | -12.5 | -12.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 9 | 0 | 3.225 | -12.5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 10 | 0 | 0 | 3.225 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
| 11 | 0 | 0 | 0 | 3.225 | -12.5 | -12.5 | 0 | 0 | 0 | 0 | 0 | 0 |
| 12 | 0 | 0 | 0 | 0 | 3.225 | -12.5 | 0 | 0 | 0 | 0 | 0 | 0 |
| 13 | 0 | 0 | 0 | 0 | 0 | 3.225 | 0 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 0 | 0 | 0 | 0 | 0 | 3.225 | -12.5 | -12.5 | 0 | 0 | 0 |
| 15 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.225 | -12.5 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.225 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.3 | -12.4 | 0 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.3 | 0 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.559 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.22464 | 1.0 | standard |
| 4.29952 | 0.22223 | standard |
| 5.55849 | 0.111114 | standard |
| 3.22464 | 1.0 | standard |
| 4.29952 | 0.22278 | standard |
| 5.55849 | 0.111285 | standard |
| 3.22464 | 1.0 | standard |
| 4.29952 | 0.222477 | standard |
| 5.55849 | 0.111191 | standard |
| 3.22464 | 1.0 | standard |
| 4.29952 | 0.222369 | standard |
| 5.55849 | 0.111158 | standard |
| 3.22464 | 1.0 | standard |
| 4.29952 | 0.222339 | standard |
| 5.55849 | 0.111149 | standard |
| 3.22464 | 1.0 | standard |
| 4.29952 | 0.222318 | standard |
| 5.55849 | 0.111142 | standard |
| 3.22464 | 1.0 | standard |
| 4.29952 | 0.222249 | standard |
| 5.55849 | 0.11112 | standard |
| 3.22464 | 1.0 | standard |
| 4.29952 | 0.222235 | standard |
| 5.55849 | 0.111116 | standard |
| 3.22464 | 1.0 | standard |
| 4.29952 | 0.22223 | standard |
| 5.55849 | 0.111114 | standard |
| 3.22464 | 1.0 | standard |
| 4.29952 | 0.222228 | standard |
| 5.55849 | 0.111113 | standard |
| 3.22464 | 1.0 | standard |
| 4.29952 | 0.222226 | standard |
| 5.55849 | 0.111113 | standard |
| 3.22464 | 1.0 | standard |
| 4.29952 | 0.222226 | standard |
| 5.55849 | 0.111112 | standard |
| 3.22464 | 1.0 | standard |
| 4.29952 | 0.222225 | standard |
| 5.55849 | 0.111112 | standard |
| 3.22464 | 1.0 | standard |
| 4.29952 | 0.222225 | standard |
| 5.55849 | 0.111112 | standard |
| 3.22464 | 1.0 | standard |
| 4.29952 | 0.222225 | standard |
| 5.55849 | 0.111112 | standard |
| 3.22464 | 1.0 | standard |
| 4.29952 | 0.222224 | standard |
| 5.55849 | 0.111112 | standard |
| 3.22464 | 1.0 | standard |
| 4.29952 | 0.222224 | standard |
| 5.55849 | 0.111112 | standard |
| 3.22464 | 1.0 | standard |
| 4.29952 | 0.222224 | standard |
| 5.55849 | 0.111112 | standard |
| 3.22464 | 1.0 | standard |
| 4.29952 | 0.222224 | standard |
| 5.55849 | 0.111112 | standard |