L-alanine
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.00494 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| L-Alanine | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 7 | 8 | 9 | 10 | |
|---|---|---|---|---|
| 7 | 1.466 | -12.5 | -12.5 | 7.299 |
| 8 | 0 | 1.466 | -12.5 | 7.299 |
| 9 | 0 | 0 | 1.466 | 7.299 |
| 10 | 0 | 0 | 0 | 3.767 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.45707 | 0.999924 | standard |
| 1.47524 | 1.00014 | standard |
| 3.74031 | 0.0927231 | standard |
| 3.75845 | 0.253948 | standard |
| 3.77666 | 0.253957 | standard |
| 3.79476 | 0.0927621 | standard |
| 1.37209 | 0.857405 | standard |
| 1.55326 | 1.0 | standard |
| 3.50633 | 0.108704 | standard |
| 3.68591 | 0.238628 | standard |
| 3.86752 | 0.20835 | standard |
| 4.04992 | 0.0714401 | standard |
| 1.40406 | 0.90497 | standard |
| 1.52513 | 1.0 | standard |
| 3.59065 | 0.102678 | standard |
| 3.71135 | 0.245951 | standard |
| 3.83252 | 0.225306 | standard |
| 3.95366 | 0.077605 | standard |
| 1.41985 | 0.930507 | standard |
| 1.51073 | 1.0 | standard |
| 3.63385 | 0.0999522 | standard |
| 3.72453 | 0.24928 | standard |
| 3.81547 | 0.233756 | standard |
| 3.9063 | 0.0810296 | standard |
| 1.42508 | 0.938168 | standard |
| 1.50586 | 1.0 | standard |
| 3.64839 | 0.0990422 | standard |
| 3.72911 | 0.250248 | standard |
| 3.8099 | 0.236243 | standard |
| 3.89068 | 0.082188 | standard |
| 1.42926 | 0.942775 | standard |
| 1.50196 | 1.0 | standard |
| 3.66015 | 0.0983691 | standard |
| 3.73272 | 0.250781 | standard |
| 3.8055 | 0.238182 | standard |
| 3.87814 | 0.0831594 | standard |
| 1.44788 | 0.992492 | standard |
| 1.48423 | 1.0 | standard |
| 3.71333 | 0.0923 | standard |
| 3.74967 | 0.248884 | standard |
| 3.78607 | 0.256303 | standard |
| 3.82243 | 0.0925081 | standard |
| 1.454 | 1.00005 | standard |
| 1.47823 | 1.00006 | standard |
| 3.73122 | 0.0926113 | standard |
| 3.75545 | 0.251797 | standard |
| 3.77976 | 0.253802 | standard |
| 3.80395 | 0.0926986 | standard |
| 1.45707 | 1.00006 | standard |
| 1.47524 | 0.995988 | standard |
| 3.74021 | 0.092572 | standard |
| 3.75845 | 0.253613 | standard |
| 3.77666 | 0.247902 | standard |
| 3.79476 | 0.092546 | standard |
| 1.45887 | 0.999932 | standard |
| 1.47341 | 1.0 | standard |
| 3.74565 | 0.0926356 | standard |
| 3.7602 | 0.253414 | standard |
| 3.77478 | 0.253783 | standard |
| 3.78932 | 0.0926536 | standard |
| 1.46011 | 1.0 | standard |
| 1.47222 | 1.0 | standard |
| 3.7493 | 0.0927304 | standard |
| 3.76138 | 0.253757 | standard |
| 3.77356 | 0.253943 | standard |
| 3.78567 | 0.0926788 | standard |
| 1.46095 | 1.00036 | standard |
| 1.47138 | 1.00036 | standard |
| 3.75187 | 0.0926786 | standard |
| 3.76227 | 0.252976 | standard |
| 3.77266 | 0.25418 | standard |
| 3.783 | 0.0928508 | standard |
| 1.46132 | 1.00006 | standard |
| 1.47101 | 1.00006 | standard |
| 3.75286 | 0.0926171 | standard |
| 3.76257 | 0.253749 | standard |
| 3.77227 | 0.253879 | standard |
| 3.78201 | 0.0925508 | standard |
| 1.46162 | 1.00006 | standard |
| 1.47071 | 1.00006 | standard |
| 3.75385 | 0.0928178 | standard |
| 3.76287 | 0.253648 | standard |
| 3.77197 | 0.253851 | standard |
| 3.78112 | 0.0925181 | standard |
| 1.46211 | 1.00006 | standard |
| 1.47022 | 1.00006 | standard |
| 3.75533 | 0.0927732 | standard |
| 3.76336 | 0.25315 | standard |
| 3.77148 | 0.253841 | standard |
| 3.77954 | 0.0927093 | standard |
| 1.46231 | 0.999934 | standard |
| 1.47002 | 1.00006 | standard |
| 3.75592 | 0.0925907 | standard |
| 3.76363 | 0.25425 | standard |
| 3.77125 | 0.254251 | standard |
| 3.77895 | 0.0925907 | standard |
| 1.46251 | 0.999843 | standard |
| 1.46982 | 1.00006 | standard |
| 3.75652 | 0.0926162 | standard |
| 3.76382 | 0.254276 | standard |
| 3.77105 | 0.254276 | standard |
| 3.77836 | 0.0926162 | standard |
| 1.4629 | 1.00006 | standard |
| 1.4695 | 0.999088 | standard |
| 3.75751 | 0.0924989 | standard |
| 3.76412 | 0.250886 | standard |
| 3.77075 | 0.253844 | standard |
| 3.77737 | 0.0925913 | standard |
| 1.4634 | 1.00006 | standard |
| 1.46893 | 0.994239 | standard |
| 3.75899 | 0.0924568 | standard |
| 3.76462 | 0.253725 | standard |
| 3.77026 | 0.253515 | standard |
| 3.77579 | 0.0928242 | standard |