DL-Alanine
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01447 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) | |
| pKa | 2.34(L-alanine) | |
| pKa | 9.87(L-alanine) | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| DL-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 | 7.134 |
| 8 | 0 | 1.466 | -12.5 | 7.134 |
| 9 | 0 | 0 | 1.466 | 7.134 |
| 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 |
|---|---|---|
| 1.45935 | 1.0004 | standard |
| 1.47363 | 1.0004 | standard |
| 3.74547 | 0.0850773 | standard |
| 3.75978 | 0.250741 | standard |
| 3.77406 | 0.250747 | standard |
| 3.78831 | 0.0850943 | standard |
| 1.37452 | 0.827717 | standard |
| 1.5519 | 1.0 | standard |
| 3.51052 | 0.106795 | standard |
| 3.68229 | 0.209569 | standard |
| 3.8609 | 0.183329 | standard |
| 4.04398 | 0.0679143 | standard |
| 1.40565 | 0.89136 | standard |
| 1.52432 | 1.00001 | standard |
| 3.59333 | 0.0978532 | standard |
| 3.71048 | 0.221815 | standard |
| 3.82945 | 0.203148 | standard |
| 3.94957 | 0.0722963 | standard |
| 1.4211 | 0.922785 | standard |
| 1.51018 | 1.00001 | standard |
| 3.63578 | 0.0939813 | standard |
| 3.72442 | 0.230704 | standard |
| 3.81355 | 0.217716 | standard |
| 3.90306 | 0.0748873 | standard |
| 1.42622 | 0.928944 | standard |
| 1.5054 | 1.00003 | standard |
| 3.65006 | 0.0927143 | standard |
| 3.72901 | 0.234291 | standard |
| 3.80822 | 0.22177 | standard |
| 3.88769 | 0.0757603 | standard |
| 1.43032 | 0.939528 | standard |
| 1.50159 | 1.00001 | standard |
| 3.66157 | 0.0917403 | standard |
| 3.73272 | 0.23718 | standard |
| 3.804 | 0.225512 | standard |
| 3.87549 | 0.0764883 | standard |
| 1.44851 | 0.990597 | standard |
| 1.48421 | 1.0 | standard |
| 3.71373 | 0.0850103 | standard |
| 3.74942 | 0.238127 | standard |
| 3.78511 | 0.250808 | standard |
| 3.82074 | 0.0850793 | standard |
| 1.45456 | 1.0 | standard |
| 1.47834 | 0.998271 | standard |
| 3.73139 | 0.0850333 | standard |
| 3.75512 | 0.245066 | standard |
| 3.77892 | 0.24878 | standard |
| 3.80269 | 0.0850473 | standard |
| 1.45754 | 1.0 | standard |
| 1.47539 | 1.0 | standard |
| 3.74021 | 0.0851373 | standard |
| 3.75803 | 0.250196 | standard |
| 3.77588 | 0.250276 | standard |
| 3.79367 | 0.0851443 | standard |
| 1.45935 | 1.00045 | standard |
| 1.47363 | 0.995137 | standard |
| 3.74557 | 0.0851023 | standard |
| 3.75978 | 0.25034 | standard |
| 3.77407 | 0.247947 | standard |
| 3.78831 | 0.0850813 | standard |
| 1.46054 | 1.00059 | standard |
| 1.47244 | 1.00057 | standard |
| 3.74904 | 0.0851393 | standard |
| 3.76097 | 0.250738 | standard |
| 3.77287 | 0.250758 | standard |
| 3.78474 | 0.0851603 | standard |
| 1.4614 | 1.0 | standard |
| 1.4716 | 0.99796 | standard |
| 3.75162 | 0.0850043 | standard |
| 3.76177 | 0.250047 | standard |
| 3.77198 | 0.250066 | standard |
| 3.78216 | 0.0849923 | standard |
| 1.46173 | 0.996987 | standard |
| 1.47122 | 1.0 | standard |
| 3.75261 | 0.0849323 | standard |
| 3.76213 | 0.250437 | standard |
| 3.77165 | 0.250681 | standard |
| 3.78117 | 0.0849333 | standard |
| 1.46202 | 0.996596 | standard |
| 1.47093 | 1.0 | standard |
| 3.7535 | 0.0849023 | standard |
| 3.76243 | 0.246045 | standard |
| 3.77135 | 0.250661 | standard |
| 3.78028 | 0.0849263 | standard |
| 1.46252 | 0.995686 | standard |
| 1.47043 | 1.0 | standard |
| 3.75499 | 0.0849243 | standard |
| 3.76292 | 0.249406 | standard |
| 3.77086 | 0.250682 | standard |
| 3.77879 | 0.0849313 | standard |
| 1.46277 | 0.995194 | standard |
| 1.47023 | 1.0 | standard |
| 3.75558 | 0.0849123 | standard |
| 3.76312 | 0.2499 | standard |
| 3.77066 | 0.250674 | standard |
| 3.7781 | 0.0849663 | standard |
| 1.46292 | 0.994669 | standard |
| 1.47003 | 1.0 | standard |
| 3.75618 | 0.0849303 | standard |
| 3.76332 | 0.250678 | standard |
| 3.77046 | 0.249075 | standard |
| 3.7776 | 0.0849223 | standard |
| 1.46329 | 1.0 | standard |
| 1.46974 | 0.999996 | standard |
| 3.75717 | 0.0849563 | standard |
| 3.76362 | 0.250672 | standard |
| 3.7701 | 0.248741 | standard |
| 3.77661 | 0.0849183 | standard |
| 1.46378 | 0.999667 | standard |
| 1.46924 | 1.0 | standard |
| 3.75866 | 0.0849543 | standard |
| 3.76411 | 0.250496 | standard |
| 3.7696 | 0.247952 | standard |
| 3.77512 | 0.0849103 | standard |