L-tryptophan
Simulation outputs:
|
Parameter | Value |
| Field strength | 499.84(MHz) | |
| RMSD of the fit | 0.01856 | |
| 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 | |
| pKa | 2.46 | |
| pKa | 9.41 | |
| Note 1 | 16,18 assigned by qm |
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
| 17 | 16 | 19 | 18 | 22 | 20 | 21 | 23 | |
|---|---|---|---|---|---|---|---|---|
| 17 | 7.273 | 7.286 | 7.923 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 7.19 | 0 | 7.65 | 0 | 0 | 0 | 0 |
| 19 | 0 | 0 | 7.528 | 0 | 0 | 0 | 0 | 0 |
| 18 | 0 | 0 | 0 | 7.721 | 0 | 0 | 0 | 0 |
| 22 | 0 | 0 | 0 | 0 | 7.304 | 0 | 0 | 0 |
| 20 | 0 | 0 | 0 | 0 | 0 | 3.294 | -15.588 | 8.05 |
| 21 | 0 | 0 | 0 | 0 | 0 | 0 | 3.47 | 5.008 |
| 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 |
|---|---|---|
| 3.26868 | 0.204841 | standard |
| 3.28475 | 0.211691 | standard |
| 3.29992 | 0.29164 | standard |
| 3.31599 | 0.302466 | standard |
| 3.45059 | 0.300105 | standard |
| 3.4606 | 0.302604 | standard |
| 3.48184 | 0.214605 | standard |
| 3.49184 | 0.211691 | standard |
| 4.0226 | 0.264851 | standard |
| 4.03264 | 0.276167 | standard |
| 4.03863 | 0.270184 | standard |
| 4.04867 | 0.254037 | standard |
| 7.1744 | 0.209553 | standard |
| 7.18923 | 0.476383 | standard |
| 7.20419 | 0.310373 | standard |
| 7.25781 | 0.28948 | standard |
| 7.27321 | 0.451784 | standard |
| 7.28806 | 0.242785 | standard |
| 7.30358 | 1.0 | standard |
| 7.52065 | 0.531619 | standard |
| 7.53637 | 0.47037 | standard |
| 7.71317 | 0.517953 | standard |
| 7.72834 | 0.489952 | standard |
| -0.896404 | 1.125e-06 | standard |
| 2.86534 | 0.0141981 | standard |
| 3.06083 | 0.0179851 | standard |
| 3.25068 | 0.207791 | standard |
| 3.33243 | 0.243362 | standard |
| 3.45167 | 0.606541 | standard |
| 3.71755 | 0.0253221 | standard |
| 3.89496 | 0.223906 | standard |
| 4.0222 | 0.159638 | standard |
| 4.08908 | 0.133107 | standard |
| 4.21652 | 0.090351 | standard |
| 6.9839 | 0.032457 | standard |
| 7.136 | 0.175268 | standard |
| 7.16427 | 0.14963 | standard |
| 7.22868 | 0.213989 | standard |
| 7.30367 | 1.0 | standard |
| 7.37398 | 0.244913 | standard |
| 7.45592 | 0.343521 | standard |
| 7.50789 | 0.191449 | standard |
| 7.64066 | 0.262054 | standard |
| 7.67032 | 0.197243 | standard |
| 7.73122 | 0.117726 | standard |
| 7.83345 | 0.118311 | standard |
| 7.93128 | 0.0194451 | standard |
| -0.959685 | 1.125e-06 | standard |
| 3.02503 | 0.0313592 | standard |
| 3.15496 | 0.0366885 | standard |
| 3.28347 | 0.268152 | standard |
| 3.36351 | 0.313509 | standard |
| 3.4135 | 0.450303 | standard |
| 3.44887 | 0.424248 | standard |
| 3.62138 | 0.038527 | standard |
| 3.70789 | 0.032814 | standard |
| 3.93655 | 0.242272 | standard |
| 4.02329 | 0.198057 | standard |
| 4.0658 | 0.180602 | standard |
| 4.15262 | 0.131354 | standard |
| 7.04981 | 0.0458172 | standard |
| 7.16332 | 0.284362 | standard |
| 7.2222 | 0.272476 | standard |
| 7.3017 | 1.0 | standard |
| 7.39502 | 0.166178 | standard |
| 7.40668 | 0.15936 | standard |
| 7.47658 | 0.310161 | standard |
| 7.54558 | 0.152518 | standard |
| 7.59361 | 0.140921 | standard |
| 7.61407 | 0.14536 | standard |
| 7.66528 | 0.28204 | standard |
| 7.72715 | 0.149367 | standard |
| 7.79097 | 0.175094 | standard |
| 7.86036 | 0.0245671 | standard |
| 3.10119 | 0.0553607 | standard |
| 3.19904 | 0.063212 | standard |
| 3.2954 | 0.323958 | standard |
| 3.39058 | 0.610691 | standard |
| 3.4465 | 0.439371 | standard |
| 3.57603 | 0.0624243 | standard |
| 3.64086 | 0.0582106 | standard |
| 3.95936 | 0.275393 | standard |
| 4.02441 | 0.240878 | standard |
| 4.05681 | 0.226816 | standard |
| 4.1219 | 0.173378 | standard |
| 7.08411 | 0.0661963 | standard |
| 7.17122 | 0.286457 | standard |
| 7.18888 | 0.244453 | standard |
| 7.22298 | 0.418326 | standard |
| 7.25993 | 0.378144 | standard |
| 7.30289 | 1.0 | standard |
| 7.36763 | 0.169817 | standard |
| 7.43372 | 0.082507 | standard |
| 7.48797 | 0.363781 | standard |
| 7.5233 | 0.148373 | standard |
| 7.5516 | 0.124845 | standard |
| 7.58751 | 0.184972 | standard |
| 7.61911 | 0.072409 | standard |
| 7.67853 | 0.333458 | standard |
| 7.71038 | 0.151547 | standard |
| 7.73883 | 0.132788 | standard |
| 7.77119 | 0.238756 | standard |
| 7.82827 | 0.0283 | standard |
| 3.12578 | 0.0666486 | standard |
| 3.213 | 0.0757337 | standard |
| 3.29856 | 0.336902 | standard |
| 3.38701 | 0.758062 | standard |
| 3.44625 | 0.439974 | standard |
| 3.56157 | 0.0738551 | standard |
| 3.61905 | 0.0706184 | standard |
| 3.96729 | 0.282219 | standard |
| 4.02487 | 0.252658 | standard |
| 4.05418 | 0.239701 | standard |
| 4.1118 | 0.187217 | standard |
| 7.09565 | 0.0760656 | standard |
| 7.17311 | 0.30024 | standard |
| 7.19888 | 0.242256 | standard |
| 7.22464 | 0.461753 | standard |
| 7.25301 | 0.347301 | standard |
| 7.30321 | 1.00001 | standard |
| 7.35798 | 0.174173 | standard |
| 7.44035 | 0.070968 | standard |
| 7.49205 | 0.38347 | standard |
| 7.51744 | 0.169629 | standard |
| 7.55283 | 0.130838 | standard |
| 7.57921 | 0.212031 | standard |
| 7.62928 | 0.0644502 | standard |
| 7.68302 | 0.354838 | standard |
| 7.70615 | 0.16912 | standard |
| 7.74116 | 0.143933 | standard |
| 7.76493 | 0.263236 | standard |
| 7.81864 | 0.027436 | standard |
| 3.14502 | 0.0774496 | standard |
| 3.2237 | 0.0875386 | standard |
| 3.30054 | 0.344997 | standard |
| 3.37991 | 0.52105 | standard |
| 3.39354 | 0.461166 | standard |
| 3.44627 | 0.438278 | standard |
| 3.55027 | 0.084471 | standard |
| 3.6018 | 0.0824993 | standard |
| 3.97373 | 0.286508 | standard |
| 4.02544 | 0.2612 | standard |
| 4.05214 | 0.249539 | standard |
| 4.10387 | 0.198194 | standard |
| 7.10499 | 0.0862142 | standard |
| 7.17507 | 0.318538 | standard |
| 7.20667 | 0.256089 | standard |
| 7.22584 | 0.492909 | standard |
| 7.24765 | 0.338433 | standard |
| 7.28386 | 0.551857 | standard |
| 7.30337 | 1.0 | standard |
| 7.35015 | 0.185164 | standard |
| 7.39334 | 0.033555 | standard |
| 7.44521 | 0.060896 | standard |
| 7.4954 | 0.402114 | standard |
| 7.554 | 0.143541 | standard |
| 7.57316 | 0.231773 | standard |
| 7.63377 | 0.050699 | standard |
| 7.68665 | 0.374909 | standard |
| 7.76003 | 0.287281 | standard |
| 7.81166 | 0.0256315 | standard |
| 3.22613 | 0.139651 | standard |
| 3.26601 | 0.152855 | standard |
| 3.30399 | 0.319709 | standard |
| 3.34396 | 0.359106 | standard |
| 3.42621 | 0.327915 | standard |
| 3.45156 | 0.361066 | standard |
| 3.50416 | 0.145576 | standard |
| 3.52942 | 0.150064 | standard |
| 4.00377 | 0.270704 | standard |
| 4.02911 | 0.266572 | standard |
| 4.04354 | 0.261078 | standard |
| 4.06899 | 0.225539 | standard |
| 7.14898 | 0.146933 | standard |
| 7.18516 | 0.408031 | standard |
| 7.22129 | 0.362904 | standard |
| 7.23851 | 0.328364 | standard |
| 7.27584 | 0.453956 | standard |
| 7.30364 | 1.00008 | standard |
| 7.45695 | 0.0104843 | standard |
| 7.51085 | 0.502424 | standard |
| 7.54867 | 0.376629 | standard |
| 7.64919 | 0.00849938 | standard |
| 7.7031 | 0.48116 | standard |
| 7.7396 | 0.418771 | standard |
| 3.25043 | 0.167821 | standard |
| 3.27721 | 0.180461 | standard |
| 3.3024 | 0.296847 | standard |
| 3.32918 | 0.319129 | standard |
| 3.43919 | 0.30224 | standard |
| 3.45593 | 0.322785 | standard |
| 3.49106 | 0.173517 | standard |
| 3.5079 | 0.178802 | standard |
| 4.01418 | 0.261646 | standard |
| 4.03097 | 0.264084 | standard |
| 4.0408 | 0.260636 | standard |
| 4.05759 | 0.231156 | standard |
| 7.1634 | 0.172941 | standard |
| 7.18782 | 0.439864 | standard |
| 7.21245 | 0.327939 | standard |
| 7.2487 | 0.298638 | standard |
| 7.27416 | 0.443406 | standard |
| 7.30351 | 1.00011 | standard |
| 7.51598 | 0.511007 | standard |
| 7.54182 | 0.421787 | standard |
| 7.70848 | 0.493835 | standard |
| 7.73342 | 0.451124 | standard |
| 3.26204 | 0.193055 | standard |
| 3.28207 | 0.205127 | standard |
| 3.30101 | 0.2984 | standard |
| 3.32105 | 0.313967 | standard |
| 3.44623 | 0.302995 | standard |
| 3.45871 | 0.318421 | standard |
| 3.48511 | 0.2032 | standard |
| 3.49769 | 0.204239 | standard |
| 4.01943 | 0.270353 | standard |
| 4.03205 | 0.280807 | standard |
| 4.03942 | 0.274221 | standard |
| 4.05204 | 0.246153 | standard |
| 7.17038 | 0.19805 | standard |
| 7.18879 | 0.471221 | standard |
| 7.20741 | 0.323624 | standard |
| 7.25434 | 0.29715 | standard |
| 7.27354 | 0.452719 | standard |
| 7.29212 | 0.256804 | standard |
| 7.30357 | 1.0 | standard |
| 7.51884 | 0.533473 | standard |
| 7.53842 | 0.45969 | standard |
| 7.71136 | 0.517261 | standard |
| 7.73025 | 0.482803 | standard |
| 3.26868 | 0.204827 | standard |
| 3.28485 | 0.211726 | standard |
| 3.29992 | 0.291659 | standard |
| 3.31599 | 0.302453 | standard |
| 3.45059 | 0.300091 | standard |
| 3.4606 | 0.302597 | standard |
| 3.48174 | 0.214528 | standard |
| 3.49184 | 0.211593 | standard |
| 4.0226 | 0.264843 | standard |
| 4.03264 | 0.276151 | standard |
| 4.03863 | 0.270171 | standard |
| 4.04867 | 0.254033 | standard |
| 7.17445 | 0.20909 | standard |
| 7.18923 | 0.476393 | standard |
| 7.20419 | 0.310352 | standard |
| 7.25781 | 0.289463 | standard |
| 7.27321 | 0.451753 | standard |
| 7.28806 | 0.24278 | standard |
| 7.30358 | 1.0 | standard |
| 7.52065 | 0.531642 | standard |
| 7.53632 | 0.471607 | standard |
| 7.71317 | 0.517946 | standard |
| 7.72834 | 0.489953 | standard |
| 3.27314 | 0.216952 | standard |
| 3.28653 | 0.219372 | standard |
| 3.29913 | 0.291608 | standard |
| 3.31252 | 0.290004 | standard |
| 3.45367 | 0.294142 | standard |
| 3.46199 | 0.295931 | standard |
| 3.47965 | 0.222027 | standard |
| 3.48797 | 0.219898 | standard |
| 4.02478 | 0.260013 | standard |
| 4.03313 | 0.276984 | standard |
| 4.03814 | 0.276975 | standard |
| 4.04649 | 0.260014 | standard |
| 7.17712 | 0.21721 | standard |
| 7.18948 | 0.482795 | standard |
| 7.20196 | 0.301723 | standard |
| 7.26019 | 0.283516 | standard |
| 7.273 | 0.45197 | standard |
| 7.28547 | 0.240952 | standard |
| 7.30358 | 1.0 | standard |
| 7.52184 | 0.527921 | standard |
| 7.53495 | 0.477735 | standard |
| 7.71436 | 0.516209 | standard |
| 7.72705 | 0.49276 | standard |
| 3.27622 | 0.222189 | standard |
| 3.28762 | 0.224731 | standard |
| 3.29843 | 0.286896 | standard |
| 3.30994 | 0.285039 | standard |
| 3.45585 | 0.28931 | standard |
| 3.46298 | 0.290912 | standard |
| 3.47816 | 0.227272 | standard |
| 3.48529 | 0.225382 | standard |
| 4.02627 | 0.260235 | standard |
| 4.03342 | 0.277009 | standard |
| 4.03775 | 0.277003 | standard |
| 4.0449 | 0.260235 | standard |
| 7.17905 | 0.22228 | standard |
| 7.18963 | 0.480498 | standard |
| 7.20032 | 0.295467 | standard |
| 7.26192 | 0.279728 | standard |
| 7.27287 | 0.452178 | standard |
| 7.28359 | 0.241371 | standard |
| 7.30358 | 1.0 | standard |
| 7.52273 | 0.524859 | standard |
| 7.53399 | 0.482389 | standard |
| 7.71525 | 0.51465 | standard |
| 7.72616 | 0.494498 | standard |
| 3.27741 | 0.224244 | standard |
| 3.28812 | 0.226885 | standard |
| 3.29814 | 0.284977 | standard |
| 3.30895 | 0.282985 | standard |
| 3.45674 | 0.287385 | standard |
| 3.46338 | 0.288916 | standard |
| 3.47757 | 0.229411 | standard |
| 3.4842 | 0.22761 | standard |
| 4.02686 | 0.260161 | standard |
| 4.03362 | 0.277848 | standard |
| 4.03755 | 0.277843 | standard |
| 4.04431 | 0.260161 | standard |
| 7.1798 | 0.229239 | standard |
| 7.18971 | 0.48293 | standard |
| 7.19968 | 0.287196 | standard |
| 7.26262 | 0.277917 | standard |
| 7.27284 | 0.451477 | standard |
| 7.28285 | 0.242117 | standard |
| 7.30358 | 1.0 | standard |
| 7.52308 | 0.524556 | standard |
| 7.53359 | 0.484034 | standard |
| 7.7156 | 0.505239 | standard |
| 7.72579 | 0.504508 | standard |
| 3.2785 | 0.226087 | standard |
| 3.28852 | 0.228748 | standard |
| 3.29794 | 0.283333 | standard |
| 3.30795 | 0.281287 | standard |
| 3.45753 | 0.285599 | standard |
| 3.46377 | 0.287095 | standard |
| 3.47697 | 0.231073 | standard |
| 3.48331 | 0.229303 | standard |
| 4.02746 | 0.260405 | standard |
| 4.03372 | 0.277624 | standard |
| 4.03745 | 0.27762 | standard |
| 4.04371 | 0.260405 | standard |
| 7.18044 | 0.230376 | standard |
| 7.18976 | 0.480857 | standard |
| 7.19908 | 0.285179 | standard |
| 7.26321 | 0.276467 | standard |
| 7.27284 | 0.445215 | standard |
| 7.2822 | 0.242158 | standard |
| 7.30358 | 1.0 | standard |
| 7.52338 | 0.523427 | standard |
| 7.53329 | 0.485394 | standard |
| 7.71592 | 0.504536 | standard |
| 7.72547 | 0.504243 | standard |
| 3.28018 | 0.229067 | standard |
| 3.28921 | 0.231831 | standard |
| 3.29754 | 0.280483 | standard |
| 3.30647 | 0.278289 | standard |
| 3.45882 | 0.282654 | standard |
| 3.46437 | 0.284058 | standard |
| 3.47618 | 0.234318 | standard |
| 3.48173 | 0.232689 | standard |
| 4.02835 | 0.260475 | standard |
| 4.03392 | 0.277482 | standard |
| 4.03726 | 0.277479 | standard |
| 4.04282 | 0.260475 | standard |
| 7.18158 | 0.233795 | standard |
| 7.18979 | 0.482146 | standard |
| 7.19814 | 0.28243 | standard |
| 7.2642 | 0.274127 | standard |
| 7.27277 | 0.446622 | standard |
| 7.28111 | 0.243061 | standard |
| 7.30358 | 1.0 | standard |
| 7.52392 | 0.520194 | standard |
| 7.5327 | 0.487806 | standard |
| 7.71644 | 0.504117 | standard |
| 7.72492 | 0.505534 | standard |
| 3.28098 | 0.230432 | standard |
| 3.28941 | 0.233162 | standard |
| 3.29734 | 0.279194 | standard |
| 3.30587 | 0.276966 | standard |
| 3.45942 | 0.281425 | standard |
| 3.46467 | 0.28281 | standard |
| 3.47578 | 0.235437 | standard |
| 3.48113 | 0.233817 | standard |
| 4.02865 | 0.260214 | standard |
| 4.03401 | 0.277521 | standard |
| 4.03716 | 0.277703 | standard |
| 4.04243 | 0.260527 | standard |
| 7.18198 | 0.234877 | standard |
| 7.18982 | 0.484687 | standard |
| 7.19769 | 0.280238 | standard |
| 7.2647 | 0.27324 | standard |
| 7.27277 | 0.440972 | standard |
| 7.28066 | 0.244253 | standard |
| 7.30358 | 1.0 | standard |
| 7.52417 | 0.52086 | standard |
| 7.5325 | 0.488767 | standard |
| 7.71669 | 0.505596 | standard |
| 7.72472 | 0.505594 | standard |
| 3.28157 | 0.231504 | standard |
| 3.28971 | 0.234272 | standard |
| 3.29724 | 0.278136 | standard |
| 3.30528 | 0.27588 | standard |
| 3.45991 | 0.280108 | standard |
| 3.46496 | 0.281484 | standard |
| 3.47548 | 0.236691 | standard |
| 3.48054 | 0.235105 | standard |
| 4.02905 | 0.260649 | standard |
| 4.03401 | 0.277218 | standard |
| 4.03706 | 0.277216 | standard |
| 4.04203 | 0.260649 | standard |
| 7.18238 | 0.235905 | standard |
| 7.18985 | 0.48886 | standard |
| 7.19735 | 0.279835 | standard |
| 7.2651 | 0.27245 | standard |
| 7.27269 | 0.451372 | standard |
| 7.28027 | 0.24464 | standard |
| 7.30358 | 1.0 | standard |
| 7.52437 | 0.520193 | standard |
| 7.53225 | 0.487988 | standard |
| 7.71689 | 0.50564 | standard |
| 7.72452 | 0.505638 | standard |
| 3.28276 | 0.233556 | standard |
| 3.2901 | 0.236348 | standard |
| 3.29695 | 0.276212 | standard |
| 3.30428 | 0.273871 | standard |
| 3.46081 | 0.278258 | standard |
| 3.46536 | 0.279574 | standard |
| 3.47499 | 0.238791 | standard |
| 3.47954 | 0.237288 | standard |
| 4.02964 | 0.260578 | standard |
| 4.03421 | 0.278621 | standard |
| 4.03686 | 0.27862 | standard |
| 4.04143 | 0.260578 | standard |
| 7.18312 | 0.236874 | standard |
| 7.18987 | 0.479553 | standard |
| 7.19665 | 0.277791 | standard |
| 7.26569 | 0.270798 | standard |
| 7.2727 | 0.441595 | standard |
| 7.27957 | 0.245527 | standard |
| 7.30358 | 1.0 | standard |
| 7.52467 | 0.518844 | standard |
| 7.5319 | 0.491089 | standard |
| 7.71719 | 0.505719 | standard |
| 7.72413 | 0.505717 | standard |
| 3.28445 | 0.23662 | standard |
| 3.2907 | 0.239488 | standard |
| 3.29645 | 0.273256 | standard |
| 3.3027 | 0.270775 | standard |
| 3.46219 | 0.275193 | standard |
| 3.46606 | 0.276463 | standard |
| 3.47419 | 0.242232 | standard |
| 3.47796 | 0.240828 | standard |
| 4.03053 | 0.26058 | standard |
| 4.03441 | 0.278395 | standard |
| 4.03667 | 0.278395 | standard |
| 4.04054 | 0.26058 | standard |
| 7.18421 | 0.239287 | standard |
| 7.18995 | 0.480176 | standard |
| 7.19566 | 0.2746 | standard |
| 7.26678 | 0.268698 | standard |
| 7.27263 | 0.443109 | standard |
| 7.27848 | 0.246952 | standard |
| 7.30358 | 1.0 | standard |
| 7.52526 | 0.517038 | standard |
| 7.53131 | 0.493535 | standard |
| 7.71773 | 0.502751 | standard |
| 7.72363 | 0.505768 | standard |