L-Tryptophan
Simulation outputs:
|
Parameter | Value |
| Field strength | 600.13(MHz) | |
| RMSD of the fit | 0.01366 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 | |
| Note 1 | Oscar Li |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| L-Tryptophan | Solute | saturatedmM |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | |
|---|---|---|---|---|---|---|---|---|
| 16 | 7.189 | 7.289 | 8.265 | 0 | 0 | 0 | 0 | 0 |
| 17 | 0 | 7.271 | 0 | 7.961 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 7.527 | 0.518 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 0 | 7.72 | 0 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 3.293 | -15.734 | 0 | 8.227 |
| 21 | 0 | 0 | 0 | 0 | 0 | 3.469 | 0 | 4.873 |
| 22 | 0 | 0 | 0 | 0 | 0 | 0 | 7.303 | 0 |
| 23 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.035 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.27245 | 0.217613 | standard |
| 3.28614 | 0.22124 | standard |
| 3.29863 | 0.294045 | standard |
| 3.31232 | 0.291591 | standard |
| 3.45288 | 0.298189 | standard |
| 3.46099 | 0.300383 | standard |
| 3.47906 | 0.225022 | standard |
| 3.48717 | 0.222375 | standard |
| 4.02469 | 0.264171 | standard |
| 4.03284 | 0.283328 | standard |
| 4.03834 | 0.283318 | standard |
| 4.04648 | 0.264171 | standard |
| 7.17529 | 0.215705 | standard |
| 7.18796 | 0.415027 | standard |
| 7.20116 | 0.308854 | standard |
| 7.2588 | 0.292498 | standard |
| 7.27159 | 0.459787 | standard |
| 7.28408 | 0.240553 | standard |
| 7.30249 | 1.0 | standard |
| 7.51998 | 0.494695 | standard |
| 7.53369 | 0.45406 | standard |
| 7.71362 | 0.485216 | standard |
| 7.72678 | 0.461897 | standard |
| -0.983886 | 2.125e-06 | standard |
| 2.86018 | 0.0150361 | standard |
| 3.05825 | 0.0195951 | standard |
| 3.24915 | 0.213576 | standard |
| 3.33245 | 0.254351 | standard |
| 3.45121 | 0.635284 | standard |
| 3.72107 | 0.030674 | standard |
| 3.89469 | 0.225531 | standard |
| 4.02106 | 0.165669 | standard |
| 4.09042 | 0.137497 | standard |
| 4.21705 | 0.0925744 | standard |
| 6.95677 | 0.0305831 | standard |
| 7.11547 | 0.186113 | standard |
| 7.23167 | 0.301571 | standard |
| 7.30214 | 1.0 | standard |
| 7.44832 | 0.378136 | standard |
| 7.55311 | 0.209393 | standard |
| 7.64453 | 0.289121 | standard |
| 7.74843 | 0.144186 | standard |
| 7.79996 | 0.100556 | standard |
| 7.84191 | 0.102913 | standard |
| -0.928045 | 1.125e-06 | standard |
| 3.02136 | 0.0305414 | standard |
| 3.15308 | 0.0362362 | standard |
| 3.28218 | 0.259438 | standard |
| 3.36367 | 0.313399 | standard |
| 3.41438 | 0.457212 | standard |
| 3.44679 | 0.430149 | standard |
| 3.62352 | 0.0401934 | standard |
| 3.70892 | 0.0313424 | standard |
| 3.93641 | 0.232989 | standard |
| 4.02213 | 0.195058 | standard |
| 4.06704 | 0.176696 | standard |
| 4.15291 | 0.127406 | standard |
| 7.03483 | 0.0427121 | standard |
| 7.15852 | 0.237893 | standard |
| 7.22145 | 0.364756 | standard |
| 7.30141 | 1.0 | standard |
| 7.3979 | 0.183675 | standard |
| 7.47181 | 0.28737 | standard |
| 7.52997 | 0.148971 | standard |
| 7.60749 | 0.183522 | standard |
| 7.66593 | 0.291527 | standard |
| 7.72891 | 0.13851 | standard |
| 7.79393 | 0.151948 | standard |
| 7.86413 | 0.0260391 | standard |
| -0.976547 | 1.125e-06 | standard |
| 3.09824 | 0.0522813 | standard |
| 3.19775 | 0.060176 | standard |
| 3.29434 | 0.305135 | standard |
| 3.39026 | 0.595635 | standard |
| 3.44499 | 0.421012 | standard |
| 3.57749 | 0.0613939 | standard |
| 3.64119 | 0.0538074 | standard |
| 3.9592 | 0.258981 | standard |
| 4.02331 | 0.231581 | standard |
| 4.05795 | 0.2163 | standard |
| 4.12213 | 0.164899 | standard |
| 7.07398 | 0.062225 | standard |
| 7.16178 | 0.26116 | standard |
| 7.19023 | 0.240188 | standard |
| 7.22471 | 0.48132 | standard |
| 7.25976 | 0.406374 | standard |
| 7.30104 | 1.00001 | standard |
| 7.36916 | 0.162077 | standard |
| 7.42424 | 0.0807425 | standard |
| 7.48464 | 0.32574 | standard |
| 7.5496 | 0.129618 | standard |
| 7.58417 | 0.219796 | standard |
| 7.62129 | 0.081945 | standard |
| 7.67817 | 0.343976 | standard |
| 7.71124 | 0.14894 | standard |
| 7.77187 | 0.208879 | standard |
| 7.83219 | 0.0288281 | standard |
| -0.999855 | 1.125e-06 | standard |
| 3.12312 | 0.0641853 | standard |
| 3.21178 | 0.0733938 | standard |
| 3.29749 | 0.324344 | standard |
| 3.38709 | 0.741267 | standard |
| 3.4447 | 0.428871 | standard |
| 3.56275 | 0.0733592 | standard |
| 3.61919 | 0.0668811 | standard |
| 3.96713 | 0.271879 | standard |
| 4.02386 | 0.248097 | standard |
| 4.05525 | 0.233969 | standard |
| 4.11203 | 0.181864 | standard |
| 7.08712 | 0.0736373 | standard |
| 7.1655 | 0.284119 | standard |
| 7.19983 | 0.25896 | standard |
| 7.22586 | 0.524896 | standard |
| 7.25215 | 0.386486 | standard |
| 7.30169 | 1.0 | standard |
| 7.35871 | 0.166017 | standard |
| 7.43229 | 0.0697992 | standard |
| 7.48933 | 0.350772 | standard |
| 7.5504 | 0.135835 | standard |
| 7.57686 | 0.247952 | standard |
| 7.63007 | 0.0724613 | standard |
| 7.68209 | 0.368982 | standard |
| 7.70684 | 0.16648 | standard |
| 7.7649 | 0.237642 | standard |
| 7.82232 | 0.028633 | standard |
| 3.14256 | 0.0754053 | standard |
| 3.22266 | 0.085816 | standard |
| 3.29966 | 0.336624 | standard |
| 3.38106 | 0.543852 | standard |
| 3.39112 | 0.499115 | standard |
| 3.44484 | 0.432124 | standard |
| 3.55126 | 0.084608 | standard |
| 3.60184 | 0.079309 | standard |
| 3.97357 | 0.28036 | standard |
| 4.02442 | 0.259879 | standard |
| 4.05323 | 0.246835 | standard |
| 4.10411 | 0.194991 | standard |
| 7.09779 | 0.0843032 | standard |
| 7.16886 | 0.304204 | standard |
| 7.22673 | 0.557756 | standard |
| 7.24634 | 0.387828 | standard |
| 7.30205 | 1.00001 | standard |
| 7.35038 | 0.177477 | standard |
| 7.43814 | 0.0607584 | standard |
| 7.49313 | 0.373936 | standard |
| 7.55155 | 0.148885 | standard |
| 7.5716 | 0.270794 | standard |
| 7.63598 | 0.0579622 | standard |
| 7.68532 | 0.388075 | standard |
| 7.75956 | 0.265082 | standard |
| 7.81483 | 0.0272613 | standard |
| 3.22475 | 0.138778 | standard |
| 3.26552 | 0.15288 | standard |
| 3.3034 | 0.31943 | standard |
| 3.34405 | 0.35945 | standard |
| 3.42553 | 0.330664 | standard |
| 3.45026 | 0.363497 | standard |
| 3.50417 | 0.146991 | standard |
| 3.5288 | 0.14942 | standard |
| 4.00369 | 0.272313 | standard |
| 4.02844 | 0.271223 | standard |
| 4.04421 | 0.264521 | standard |
| 4.06906 | 0.227554 | standard |
| 7.14568 | 0.142626 | standard |
| 7.18242 | 0.383574 | standard |
| 7.22109 | 0.401476 | standard |
| 7.23752 | 0.359255 | standard |
| 7.275 | 0.455621 | standard |
| 7.30257 | 1.00001 | standard |
| 7.45383 | 0.012102 | standard |
| 7.50853 | 0.488742 | standard |
| 7.54792 | 0.367503 | standard |
| 7.65026 | 0.0116091 | standard |
| 7.70171 | 0.447997 | standard |
| 7.73964 | 0.405333 | standard |
| 3.24944 | 0.166093 | standard |
| 3.27672 | 0.179699 | standard |
| 3.30191 | 0.295574 | standard |
| 3.32918 | 0.317617 | standard |
| 3.43841 | 0.303265 | standard |
| 3.45473 | 0.323604 | standard |
| 3.49078 | 0.17409 | standard |
| 3.50709 | 0.177951 | standard |
| 4.01409 | 0.2623 | standard |
| 4.03049 | 0.267265 | standard |
| 4.04128 | 0.262988 | standard |
| 4.05767 | 0.232237 | standard |
| 7.16088 | 0.168872 | standard |
| 7.18578 | 0.388739 | standard |
| 7.21201 | 0.341443 | standard |
| 7.24747 | 0.311393 | standard |
| 7.27294 | 0.444353 | standard |
| 7.30238 | 1.0 | standard |
| 7.51382 | 0.48234 | standard |
| 7.54073 | 0.40163 | standard |
| 7.70749 | 0.45823 | standard |
| 7.73341 | 0.418791 | standard |
| 3.26115 | 0.193012 | standard |
| 3.28168 | 0.206333 | standard |
| 3.30052 | 0.300096 | standard |
| 3.32104 | 0.315264 | standard |
| 3.44545 | 0.306888 | standard |
| 3.45761 | 0.322342 | standard |
| 3.48472 | 0.205559 | standard |
| 3.49688 | 0.205714 | standard |
| 4.01934 | 0.273806 | standard |
| 4.03166 | 0.286393 | standard |
| 4.0398 | 0.279428 | standard |
| 4.05202 | 0.249866 | standard |
| 7.16821 | 0.195483 | standard |
| 7.187 | 0.409514 | standard |
| 7.20676 | 0.332985 | standard |
| 7.25296 | 0.309458 | standard |
| 7.27218 | 0.463312 | standard |
| 7.29087 | 0.26257 | standard |
| 7.30248 | 1.0 | standard |
| 7.51681 | 0.500202 | standard |
| 7.53718 | 0.441278 | standard |
| 7.71052 | 0.485751 | standard |
| 7.73009 | 0.45073 | standard |
| 3.26799 | 0.205311 | standard |
| 3.28435 | 0.21787 | standard |
| 3.29943 | 0.293853 | standard |
| 3.31589 | 0.304066 | standard |
| 3.44981 | 0.303959 | standard |
| 3.4596 | 0.306911 | standard |
| 3.48125 | 0.217288 | standard |
| 3.49104 | 0.213827 | standard |
| 4.02261 | 0.26922 | standard |
| 4.03235 | 0.286955 | standard |
| 4.03892 | 0.27649 | standard |
| 4.04876 | 0.2578 | standard |
| 7.17252 | 0.207778 | standard |
| 7.18768 | 0.416314 | standard |
| 7.20344 | 0.319432 | standard |
| 7.25642 | 0.29973 | standard |
| 7.27176 | 0.463398 | standard |
| 7.28677 | 0.243242 | standard |
| 7.30249 | 1.0 | standard |
| 7.51867 | 0.498519 | standard |
| 7.5351 | 0.451073 | standard |
| 7.71233 | 0.485257 | standard |
| 7.72814 | 0.458861 | standard |
| 3.27245 | 0.217607 | standard |
| 3.28614 | 0.221236 | standard |
| 3.29863 | 0.294056 | standard |
| 3.31232 | 0.291601 | standard |
| 3.45288 | 0.298202 | standard |
| 3.46099 | 0.300397 | standard |
| 3.47906 | 0.225019 | standard |
| 3.48717 | 0.222371 | standard |
| 4.02469 | 0.264177 | standard |
| 4.03284 | 0.283341 | standard |
| 4.03834 | 0.283331 | standard |
| 4.04648 | 0.264177 | standard |
| 7.17529 | 0.215701 | standard |
| 7.18796 | 0.415057 | standard |
| 7.20116 | 0.30887 | standard |
| 7.2588 | 0.29251 | standard |
| 7.27159 | 0.459808 | standard |
| 7.28408 | 0.240556 | standard |
| 7.30249 | 1.0 | standard |
| 7.51998 | 0.494714 | standard |
| 7.53369 | 0.454072 | standard |
| 7.71362 | 0.485235 | standard |
| 7.72678 | 0.461908 | standard |
| 3.27552 | 0.22293 | standard |
| 3.28723 | 0.226619 | standard |
| 3.29804 | 0.28937 | standard |
| 3.30974 | 0.286669 | standard |
| 3.45506 | 0.293456 | standard |
| 3.46198 | 0.295444 | standard |
| 3.47747 | 0.230267 | standard |
| 3.4845 | 0.227871 | standard |
| 4.02628 | 0.264606 | standard |
| 4.03323 | 0.283788 | standard |
| 4.03794 | 0.283782 | standard |
| 4.0449 | 0.264606 | standard |
| 7.17732 | 0.221698 | standard |
| 7.1882 | 0.414431 | standard |
| 7.19948 | 0.301407 | standard |
| 7.26049 | 0.287328 | standard |
| 7.27144 | 0.463458 | standard |
| 7.2822 | 0.240884 | standard |
| 7.30249 | 1.0 | standard |
| 7.52093 | 0.490694 | standard |
| 7.53267 | 0.458774 | standard |
| 7.71448 | 0.485857 | standard |
| 7.72581 | 0.466301 | standard |
| 3.27681 | 0.225076 | standard |
| 3.28772 | 0.228873 | standard |
| 3.29774 | 0.287465 | standard |
| 3.30875 | 0.284585 | standard |
| 3.45595 | 0.291581 | standard |
| 3.46238 | 0.293488 | standard |
| 3.47688 | 0.232488 | standard |
| 3.48341 | 0.230202 | standard |
| 4.02687 | 0.264812 | standard |
| 4.03333 | 0.283773 | standard |
| 4.03775 | 0.283542 | standard |
| 4.0443 | 0.26445 | standard |
| 7.17811 | 0.224063 | standard |
| 7.18828 | 0.416021 | standard |
| 7.19878 | 0.298411 | standard |
| 7.26118 | 0.285265 | standard |
| 7.27141 | 0.462836 | standard |
| 7.28145 | 0.241691 | standard |
| 7.30249 | 1.0 | standard |
| 7.5213 | 0.489501 | standard |
| 7.53225 | 0.460125 | standard |
| 7.71486 | 0.485516 | standard |
| 7.72544 | 0.467716 | standard |
| 3.27781 | 0.226874 | standard |
| 3.28812 | 0.230701 | standard |
| 3.29754 | 0.285828 | standard |
| 3.30775 | 0.282892 | standard |
| 3.45675 | 0.289802 | standard |
| 3.46278 | 0.291653 | standard |
| 3.47638 | 0.234626 | standard |
| 3.48241 | 0.23244 | standard |
| 4.02737 | 0.264499 | standard |
| 4.03353 | 0.283777 | standard |
| 4.03765 | 0.284014 | standard |
| 4.04371 | 0.264884 | standard |
| 7.17881 | 0.22619 | standard |
| 7.18832 | 0.412938 | standard |
| 7.19819 | 0.295745 | standard |
| 7.26178 | 0.28349 | standard |
| 7.27136 | 0.457341 | standard |
| 7.28076 | 0.242319 | standard |
| 7.30249 | 1.0 | standard |
| 7.52162 | 0.489416 | standard |
| 7.5319 | 0.465882 | standard |
| 7.71518 | 0.485366 | standard |
| 7.72509 | 0.465087 | standard |
| 3.27959 | 0.229946 | standard |
| 3.28881 | 0.233882 | standard |
| 3.29714 | 0.282986 | standard |
| 3.30627 | 0.279855 | standard |
| 3.45803 | 0.286527 | standard |
| 3.46347 | 0.288318 | standard |
| 3.47549 | 0.23758 | standard |
| 3.48093 | 0.235484 | standard |
| 4.02826 | 0.264686 | standard |
| 4.03372 | 0.284258 | standard |
| 4.03735 | 0.284255 | standard |
| 4.04282 | 0.264686 | standard |
| 7.1799 | 0.229641 | standard |
| 7.18843 | 0.409523 | standard |
| 7.19715 | 0.292202 | standard |
| 7.26282 | 0.28622 | standard |
| 7.27128 | 0.457276 | standard |
| 7.27967 | 0.238818 | standard |
| 7.30249 | 1.0 | standard |
| 7.52219 | 0.485969 | standard |
| 7.53131 | 0.461133 | standard |
| 7.7157 | 0.473698 | standard |
| 7.72452 | 0.473694 | standard |
| 3.28038 | 0.231351 | standard |
| 3.28901 | 0.235242 | standard |
| 3.29695 | 0.281754 | standard |
| 3.30557 | 0.278596 | standard |
| 3.45863 | 0.285724 | standard |
| 3.46367 | 0.287432 | standard |
| 3.47519 | 0.239237 | standard |
| 3.48023 | 0.237251 | standard |
| 4.02865 | 0.264788 | standard |
| 4.03382 | 0.284415 | standard |
| 4.03725 | 0.284412 | standard |
| 4.04242 | 0.264788 | standard |
| 7.18039 | 0.231146 | standard |
| 7.18846 | 0.408321 | standard |
| 7.19675 | 0.290338 | standard |
| 7.26321 | 0.284683 | standard |
| 7.27125 | 0.458907 | standard |
| 7.27927 | 0.239494 | standard |
| 7.30249 | 1.0 | standard |
| 7.52241 | 0.486986 | standard |
| 7.53108 | 0.463358 | standard |
| 7.71595 | 0.480937 | standard |
| 7.7243 | 0.47541 | standard |
| 3.28108 | 0.232516 | standard |
| 3.28931 | 0.236546 | standard |
| 3.29675 | 0.280735 | standard |
| 3.30498 | 0.277421 | standard |
| 3.45912 | 0.28434 | standard |
| 3.46397 | 0.286054 | standard |
| 3.47479 | 0.239946 | standard |
| 3.47974 | 0.237932 | standard |
| 4.02905 | 0.264952 | standard |
| 4.03392 | 0.283724 | standard |
| 4.03726 | 0.283722 | standard |
| 4.04212 | 0.264952 | standard |
| 7.18084 | 0.23195 | standard |
| 7.18849 | 0.408326 | standard |
| 7.19635 | 0.288753 | standard |
| 7.26361 | 0.28336 | standard |
| 7.27125 | 0.454381 | standard |
| 7.27883 | 0.23981 | standard |
| 7.30249 | 1.0 | standard |
| 7.52263 | 0.489368 | standard |
| 7.53086 | 0.466773 | standard |
| 7.71615 | 0.478335 | standard |
| 7.72408 | 0.478332 | standard |
| 3.28217 | 0.234488 | standard |
| 3.28971 | 0.23845 | standard |
| 3.29655 | 0.278765 | standard |
| 3.30399 | 0.275465 | standard |
| 3.46002 | 0.282616 | standard |
| 3.46437 | 0.284256 | standard |
| 3.4743 | 0.242559 | standard |
| 3.47865 | 0.240677 | standard |
| 4.02965 | 0.265298 | standard |
| 4.03401 | 0.283865 | standard |
| 4.03706 | 0.283525 | standard |
| 4.04153 | 0.264762 | standard |
| 7.18158 | 0.234846 | standard |
| 7.18856 | 0.418371 | standard |
| 7.19566 | 0.28601 | standard |
| 7.2643 | 0.281168 | standard |
| 7.27121 | 0.452027 | standard |
| 7.27808 | 0.241884 | standard |
| 7.30249 | 1.0 | standard |
| 7.52298 | 0.494775 | standard |
| 7.53046 | 0.462298 | standard |
| 7.71652 | 0.478461 | standard |
| 7.72373 | 0.484667 | standard |
| 3.28395 | 0.23768 | standard |
| 3.2903 | 0.241715 | standard |
| 3.29605 | 0.275799 | standard |
| 3.3024 | 0.27231 | standard |
| 3.4613 | 0.279087 | standard |
| 3.46506 | 0.280703 | standard |
| 3.4734 | 0.245426 | standard |
| 3.47716 | 0.2436 | standard |
| 4.03054 | 0.265041 | standard |
| 4.03431 | 0.285576 | standard |
| 4.03676 | 0.285575 | standard |
| 4.04054 | 0.265041 | standard |
| 7.18267 | 0.242884 | standard |
| 7.1886 | 0.423208 | standard |
| 7.19467 | 0.276698 | standard |
| 7.2653 | 0.277428 | standard |
| 7.27121 | 0.452023 | standard |
| 7.27699 | 0.244237 | standard |
| 7.30249 | 1.0 | standard |
| 7.52358 | 0.475793 | standard |
| 7.52992 | 0.475792 | standard |
| 7.71709 | 0.476499 | standard |
| 7.72313 | 0.476496 | standard |