L-threonine
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01334 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 | |
| pKa | 2.09 | |
| pKa | 9.10 | |
| Note 1 | None |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| L-Threonine | Solute | 100mM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 9 | 10 | 11 | 12 | 13 | |
|---|---|---|---|---|---|
| 9 | 1.312 | -12.5 | -12.5 | 6.64 | 0 |
| 10 | 0 | 1.312 | -12.5 | 6.64 | 0 |
| 11 | 0 | 0 | 1.31 | 6.64 | 0 |
| 12 | 0 | 0 | 0 | 4.235 | 4.756 |
| 13 | 0 | 0 | 0 | 0 | 3.566 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.30473 | 1.00031 | standard |
| 1.31797 | 0.998256 | standard |
| 3.5612 | 0.350325 | standard |
| 3.57068 | 0.350325 | standard |
| 4.21061 | 0.0494047 | standard |
| 4.22383 | 0.146941 | standard |
| 4.23361 | 0.168266 | standard |
| 4.23689 | 0.168244 | standard |
| 4.2467 | 0.147087 | standard |
| 4.25989 | 0.0494203 | standard |
| 1.22703 | 0.894707 | standard |
| 1.39108 | 1.0 | standard |
| 3.5017 | 0.275441 | standard |
| 3.61963 | 0.383689 | standard |
| 3.94285 | 0.068591 | standard |
| 4.10434 | 0.158794 | standard |
| 4.23272 | 0.141798 | standard |
| 4.2658 | 0.159025 | standard |
| 4.38929 | 0.108496 | standard |
| 4.55309 | 0.0355123 | standard |
| 1.25532 | 0.931288 | standard |
| 1.36538 | 1.0 | standard |
| 3.52424 | 0.296349 | standard |
| 3.60303 | 0.368496 | standard |
| 4.03626 | 0.0591961 | standard |
| 4.14539 | 0.154418 | standard |
| 4.22829 | 0.149131 | standard |
| 4.2539 | 0.162245 | standard |
| 4.33572 | 0.120103 | standard |
| 4.44508 | 0.0389423 | standard |
| 1.26947 | 0.950338 | standard |
| 1.35215 | 1.00001 | standard |
| 3.53508 | 0.307248 | standard |
| 3.59422 | 0.361461 | standard |
| 4.08468 | 0.055788 | standard |
| 4.1668 | 0.152111 | standard |
| 4.22858 | 0.152163 | standard |
| 4.24838 | 0.163056 | standard |
| 4.30967 | 0.126994 | standard |
| 4.39175 | 0.040942 | standard |
| 1.27415 | 0.957662 | standard |
| 1.34769 | 1.00001 | standard |
| 3.53864 | 0.311147 | standard |
| 3.59122 | 0.359457 | standard |
| 4.10103 | 0.0547872 | standard |
| 4.17411 | 0.150553 | standard |
| 4.22896 | 0.154019 | standard |
| 4.24664 | 0.164646 | standard |
| 4.30107 | 0.128945 | standard |
| 4.37416 | 0.0416686 | standard |
| 1.2779 | 0.964235 | standard |
| 1.34411 | 1.00002 | standard |
| 3.54144 | 0.314434 | standard |
| 3.58881 | 0.358026 | standard |
| 4.11419 | 0.054071 | standard |
| 4.17996 | 0.149298 | standard |
| 4.22935 | 0.154928 | standard |
| 4.24535 | 0.165361 | standard |
| 4.29426 | 0.131044 | standard |
| 4.36001 | 0.0423221 | standard |
| 1.29469 | 1.00001 | standard |
| 1.32788 | 1.00002 | standard |
| 3.5539 | 0.333129 | standard |
| 3.57759 | 0.352581 | standard |
| 4.17409 | 0.0499779 | standard |
| 4.20707 | 0.147125 | standard |
| 4.23161 | 0.161551 | standard |
| 4.2398 | 0.16668 | standard |
| 4.26424 | 0.140726 | standard |
| 4.29719 | 0.0470412 | standard |
| 1.30031 | 1.00002 | standard |
| 1.3224 | 0.998923 | standard |
| 3.55794 | 0.342607 | standard |
| 3.57374 | 0.346326 | standard |
| 4.19438 | 0.0496002 | standard |
| 4.21633 | 0.144324 | standard |
| 4.23265 | 0.165373 | standard |
| 4.23811 | 0.165274 | standard |
| 4.25444 | 0.144772 | standard |
| 4.27641 | 0.047724 | standard |
| 1.30308 | 1.00005 | standard |
| 1.31966 | 0.998524 | standard |
| 3.56001 | 0.347125 | standard |
| 3.57186 | 0.347126 | standard |
| 4.20447 | 0.0489618 | standard |
| 4.22097 | 0.145525 | standard |
| 4.23324 | 0.166376 | standard |
| 4.23736 | 0.16654 | standard |
| 4.24956 | 0.145721 | standard |
| 4.26603 | 0.0489847 | standard |
| 1.30473 | 1.00031 | standard |
| 1.31797 | 0.998256 | standard |
| 3.5612 | 0.350326 | standard |
| 3.57068 | 0.350326 | standard |
| 4.21061 | 0.0493997 | standard |
| 4.22383 | 0.146901 | standard |
| 4.23365 | 0.16866 | standard |
| 4.23689 | 0.168772 | standard |
| 4.24663 | 0.14687 | standard |
| 4.25989 | 0.0493888 | standard |
| 1.30586 | 1.00012 | standard |
| 1.31688 | 0.999144 | standard |
| 3.56199 | 0.354217 | standard |
| 3.56989 | 0.354217 | standard |
| 4.21467 | 0.0499413 | standard |
| 4.22569 | 0.148562 | standard |
| 4.23387 | 0.170668 | standard |
| 4.23656 | 0.170574 | standard |
| 4.24474 | 0.148642 | standard |
| 4.25573 | 0.0499668 | standard |
| 1.30665 | 1.00018 | standard |
| 1.31609 | 0.997305 | standard |
| 3.56258 | 0.357516 | standard |
| 3.5693 | 0.357516 | standard |
| 4.21763 | 0.0504598 | standard |
| 4.22702 | 0.149751 | standard |
| 4.23404 | 0.171819 | standard |
| 4.23636 | 0.171849 | standard |
| 4.24335 | 0.149629 | standard |
| 4.25276 | 0.0504365 | standard |
| 1.30695 | 0.999101 | standard |
| 1.31579 | 1.00002 | standard |
| 3.56278 | 0.360133 | standard |
| 3.5691 | 0.360133 | standard |
| 4.21882 | 0.0508355 | standard |
| 4.22758 | 0.151445 | standard |
| 4.23413 | 0.173669 | standard |
| 4.23627 | 0.173669 | standard |
| 4.24282 | 0.151445 | standard |
| 4.25158 | 0.0508344 | standard |
| 1.30725 | 1.00023 | standard |
| 1.31549 | 0.997186 | standard |
| 3.56298 | 0.360876 | standard |
| 3.5689 | 0.360876 | standard |
| 4.21981 | 0.0509436 | standard |
| 4.22801 | 0.151625 | standard |
| 4.23414 | 0.172596 | standard |
| 4.23622 | 0.172637 | standard |
| 4.24232 | 0.151405 | standard |
| 4.25059 | 0.0508819 | standard |
| 1.3077 | 0.998784 | standard |
| 1.3151 | 1.00002 | standard |
| 3.56327 | 0.365255 | standard |
| 3.56861 | 0.365255 | standard |
| 4.22149 | 0.0516042 | standard |
| 4.22881 | 0.153043 | standard |
| 4.2343 | 0.175824 | standard |
| 4.2361 | 0.175913 | standard |
| 4.24152 | 0.153688 | standard |
| 4.24891 | 0.0514683 | standard |
| 1.3079 | 0.998636 | standard |
| 1.3149 | 1.00002 | standard |
| 3.56347 | 0.367687 | standard |
| 3.56841 | 0.367687 | standard |
| 4.22219 | 0.0517335 | standard |
| 4.22917 | 0.154381 | standard |
| 4.23429 | 0.176471 | standard |
| 4.23601 | 0.176335 | standard |
| 4.24122 | 0.15409 | standard |
| 4.24811 | 0.0519101 | standard |
| 1.30807 | 1.00002 | standard |
| 1.3147 | 1.00002 | standard |
| 3.56357 | 0.368967 | standard |
| 3.56831 | 0.368967 | standard |
| 4.22288 | 0.052042 | standard |
| 4.22947 | 0.154901 | standard |
| 4.23438 | 0.177166 | standard |
| 4.23602 | 0.177166 | standard |
| 4.24093 | 0.1549 | standard |
| 4.24752 | 0.052042 | standard |
| 1.30836 | 1.00002 | standard |
| 1.3144 | 1.00002 | standard |
| 3.56377 | 0.371919 | standard |
| 3.56811 | 0.37192 | standard |
| 4.22397 | 0.0524405 | standard |
| 4.22997 | 0.156413 | standard |
| 4.23447 | 0.17958 | standard |
| 4.23593 | 0.179677 | standard |
| 4.24036 | 0.155714 | standard |
| 4.24633 | 0.0526089 | standard |
| 1.30883 | 1.00086 | standard |
| 1.31394 | 1.00087 | standard |
| 3.56416 | 0.379143 | standard |
| 3.56782 | 0.379143 | standard |
| 4.22575 | 0.0536971 | standard |
| 4.23077 | 0.158805 | standard |
| 4.23456 | 0.183295 | standard |
| 4.23577 | 0.182853 | standard |
| 4.23953 | 0.158919 | standard |
| 4.24465 | 0.0534142 | standard |