L-Threonine
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.13(MHz) | |
| RMSD of the fit | 0.00865 | |
| 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 | |
| Note 1 | Oscar Li |
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 | 1.318 | -12.4 | 0 | 6.543 | 0 |
| 10 | 0 | 1.318 | 0 | 6.543 | 0 |
| 11 | 0 | 0 | 1.318 | 6.543 | 0 |
| 12 | 0 | 0 | 0 | 4.242 | 4.981 |
| 13 | 0 | 0 | 0 | 0 | 3.573 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 1.31272 | 1.0 | standard |
| 1.32363 | 1.0 | standard |
| 3.56892 | 0.335866 | standard |
| 3.57724 | 0.335866 | standard |
| 4.22147 | 0.0444173 | standard |
| 4.23003 | 0.0665843 | standard |
| 4.23229 | 0.134853 | standard |
| 4.24071 | 0.148998 | standard |
| 4.24314 | 0.149007 | standard |
| 4.25157 | 0.135141 | standard |
| 4.26242 | 0.0443872 | standard |
| 1.23508 | 0.88864 | standard |
| 1.39678 | 1.00001 | standard |
| 3.50521 | 0.267617 | standard |
| 3.62925 | 0.386305 | standard |
| 3.95056 | 0.0641881 | standard |
| 4.10903 | 0.145552 | standard |
| 4.23817 | 0.118805 | standard |
| 4.26972 | 0.14268 | standard |
| 4.3968 | 0.0956461 | standard |
| 4.43129 | 0.0605251 | standard |
| 4.55984 | 0.0320993 | standard |
| 1.26294 | 0.928641 | standard |
| 1.37144 | 1.0 | standard |
| 3.52909 | 0.289666 | standard |
| 3.61193 | 0.368874 | standard |
| 4.04349 | 0.0556153 | standard |
| 4.15116 | 0.143998 | standard |
| 4.23584 | 0.129906 | standard |
| 4.25901 | 0.14694 | standard |
| 4.34327 | 0.109154 | standard |
| 4.36605 | 0.0623031 | standard |
| 4.45177 | 0.035388 | standard |
| 1.27685 | 0.951773 | standard |
| 1.35839 | 1.00002 | standard |
| 3.54058 | 0.301093 | standard |
| 3.60274 | 0.360664 | standard |
| 4.09168 | 0.0522863 | standard |
| 4.17288 | 0.142026 | standard |
| 4.23615 | 0.13487 | standard |
| 4.25402 | 0.149775 | standard |
| 4.31701 | 0.116973 | standard |
| 4.33411 | 0.0634882 | standard |
| 4.39844 | 0.0373543 | standard |
| 1.28148 | 0.956774 | standard |
| 1.354 | 1.0 | standard |
| 3.54435 | 0.304771 | standard |
| 3.59958 | 0.35775 | standard |
| 4.10794 | 0.051239 | standard |
| 4.18024 | 0.141524 | standard |
| 4.23639 | 0.136561 | standard |
| 4.25242 | 0.149913 | standard |
| 4.30842 | 0.119278 | standard |
| 4.32364 | 0.0637251 | standard |
| 4.3808 | 0.0380239 | standard |
| 1.28518 | 0.963593 | standard |
| 1.35046 | 1.00004 | standard |
| 3.54729 | 0.307945 | standard |
| 3.59707 | 0.355662 | standard |
| 4.12113 | 0.05048 | standard |
| 4.18616 | 0.140582 | standard |
| 4.23676 | 0.137817 | standard |
| 4.25115 | 0.150874 | standard |
| 4.30154 | 0.121458 | standard |
| 4.31516 | 0.0642594 | standard |
| 4.36671 | 0.0386113 | standard |
| 1.30173 | 1.00002 | standard |
| 1.33444 | 0.999703 | standard |
| 3.56044 | 0.325258 | standard |
| 3.58532 | 0.347392 | standard |
| 4.18092 | 0.046136 | standard |
| 4.21354 | 0.138641 | standard |
| 4.23873 | 0.14533 | standard |
| 4.24604 | 0.151737 | standard |
| 4.27121 | 0.130757 | standard |
| 4.27812 | 0.0672846 | standard |
| 4.30386 | 0.0430234 | standard |
| 1.30727 | 0.999782 | standard |
| 1.32907 | 1.00004 | standard |
| 3.56476 | 0.333507 | standard |
| 3.58131 | 0.338896 | standard |
| 4.20115 | 0.0455011 | standard |
| 4.21844 | 0.065824 | standard |
| 4.22288 | 0.135498 | standard |
| 4.23966 | 0.147754 | standard |
| 4.24459 | 0.148604 | standard |
| 4.26134 | 0.135204 | standard |
| 4.26583 | 0.0678266 | standard |
| 4.28314 | 0.0434593 | standard |
| 1.31 | 0.99996 | standard |
| 1.32633 | 1.00017 | standard |
| 3.56684 | 0.336126 | standard |
| 3.57933 | 0.336126 | standard |
| 4.21126 | 0.0444232 | standard |
| 4.22438 | 0.0677016 | standard |
| 4.22755 | 0.135059 | standard |
| 4.24015 | 0.148952 | standard |
| 4.24383 | 0.148669 | standard |
| 4.25644 | 0.135038 | standard |
| 4.25985 | 0.066436 | standard |
| 4.27273 | 0.0444343 | standard |
| 1.31163 | 1.0 | standard |
| 1.32472 | 1.0 | standard |
| 3.56813 | 0.335966 | standard |
| 3.57804 | 0.335966 | standard |
| 4.21741 | 0.0444093 | standard |
| 4.22775 | 0.0669831 | standard |
| 4.2304 | 0.135009 | standard |
| 4.24053 | 0.149302 | standard |
| 4.24342 | 0.149305 | standard |
| 4.25352 | 0.135293 | standard |
| 4.25607 | 0.0674941 | standard |
| 4.26658 | 0.0443772 | standard |
| 1.31272 | 1.0 | standard |
| 1.32363 | 1.0 | standard |
| 3.56892 | 0.335867 | standard |
| 3.57724 | 0.335867 | standard |
| 4.22147 | 0.0444183 | standard |
| 4.23003 | 0.0665958 | standard |
| 4.23229 | 0.134857 | standard |
| 4.24071 | 0.149008 | standard |
| 4.24314 | 0.149016 | standard |
| 4.25157 | 0.135146 | standard |
| 4.26242 | 0.0443882 | standard |
| 1.31352 | 1.0 | standard |
| 1.32284 | 1.0 | standard |
| 3.56951 | 0.335844 | standard |
| 3.57665 | 0.335844 | standard |
| 4.22435 | 0.0443752 | standard |
| 4.23181 | 0.0671077 | standard |
| 4.23368 | 0.134918 | standard |
| 4.24087 | 0.14913 | standard |
| 4.24295 | 0.14885 | standard |
| 4.25018 | 0.134724 | standard |
| 4.25211 | 0.0663932 | standard |
| 4.25944 | 0.0444203 | standard |
| 1.31382 | 1.0 | standard |
| 1.32254 | 1.0 | standard |
| 3.56981 | 0.335901 | standard |
| 3.57645 | 0.335901 | standard |
| 4.22554 | 0.0443822 | standard |
| 4.23247 | 0.0667064 | standard |
| 4.23424 | 0.135107 | standard |
| 4.24096 | 0.148837 | standard |
| 4.24293 | 0.148837 | standard |
| 4.24965 | 0.135107 | standard |
| 4.25142 | 0.0667064 | standard |
| 4.25835 | 0.0443822 | standard |
| 1.31411 | 1.0 | standard |
| 1.32224 | 1.0 | standard |
| 3.57001 | 0.335821 | standard |
| 3.57625 | 0.335821 | standard |
| 4.22653 | 0.0443772 | standard |
| 4.23311 | 0.0676421 | standard |
| 4.23467 | 0.134914 | standard |
| 4.24099 | 0.148499 | standard |
| 4.24283 | 0.148862 | standard |
| 4.24915 | 0.13549 | standard |
| 4.25726 | 0.0443922 | standard |
| 1.31453 | 0.996855 | standard |
| 1.32185 | 1.0 | standard |
| 3.57031 | 0.335905 | standard |
| 3.57586 | 0.335905 | standard |
| 4.22821 | 0.0443792 | standard |
| 4.23405 | 0.0671832 | standard |
| 4.23547 | 0.134739 | standard |
| 4.24108 | 0.148044 | standard |
| 4.24274 | 0.148554 | standard |
| 4.24836 | 0.135435 | standard |
| 4.25558 | 0.0443962 | standard |
| 1.31471 | 1.0 | standard |
| 1.32165 | 1.0 | standard |
| 3.5705 | 0.33593 | standard |
| 3.57576 | 0.33593 | standard |
| 4.22891 | 0.0443591 | standard |
| 4.23436 | 0.0655751 | standard |
| 4.23583 | 0.134839 | standard |
| 4.24115 | 0.149473 | standard |
| 4.24267 | 0.148961 | standard |
| 4.24796 | 0.134881 | standard |
| 4.24943 | 0.0655961 | standard |
| 4.25488 | 0.0443631 | standard |
| 1.31491 | 1.0 | standard |
| 1.32145 | 1.0 | standard |
| 3.5706 | 0.335961 | standard |
| 3.57556 | 0.335961 | standard |
| 4.2296 | 0.0443922 | standard |
| 4.23476 | 0.0659997 | standard |
| 4.23613 | 0.134953 | standard |
| 4.24114 | 0.14833 | standard |
| 4.24265 | 0.14833 | standard |
| 4.24766 | 0.134953 | standard |
| 4.24903 | 0.0659997 | standard |
| 4.25419 | 0.0443922 | standard |
| 1.3152 | 1.0 | standard |
| 1.32115 | 1.0 | standard |
| 3.5708 | 0.335816 | standard |
| 3.57536 | 0.335816 | standard |
| 4.23069 | 0.0443682 | standard |
| 4.23663 | 0.135333 | standard |
| 4.24124 | 0.149666 | standard |
| 4.24255 | 0.149666 | standard |
| 4.24716 | 0.135333 | standard |
| 4.2531 | 0.0443682 | standard |
| 1.3157 | 1.0 | standard |
| 1.32073 | 0.993415 | standard |
| 3.5712 | 0.335789 | standard |
| 3.57506 | 0.335789 | standard |
| 4.23248 | 0.0444574 | standard |
| 4.23742 | 0.13517 | standard |
| 4.24133 | 0.149171 | standard |
| 4.24245 | 0.149171 | standard |
| 4.24637 | 0.13517 | standard |
| 4.25131 | 0.0444574 | standard |