Tryptamine
Simulation outputs:
|
Parameter | Value |
| Field strength | 400.13(MHz) | |
| RMSD of the fit | 0.02010 | |
| Temperature | 298 K | |
| pH | 7.4 | |
| InChI | InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 | |
| Note 1 | 17,18?19,20 | |
| Note 2 | 13,15?14,16 |
Sample description:
| Compound | Type | Concentration |
|---|---|---|
| Tryptamine | Solute | Saturated1 |
| D2O | Solvent | 100% |
| sodium phosphate | Buffer | 50mM |
| sodium azide | Cytocide | 500uM |
| DSS | Reference | 500uM |
Spin System Matrix
| 13 | 14 | 15 | 16 | 21 | 17 | 18 | 19 | 20 | |
|---|---|---|---|---|---|---|---|---|---|
| 13 | 7.229 | 7.501 | 1.501 | 7.882 | 0 | 0 | 0 | 0 | 0 |
| 14 | 0 | 7.317 | 8.056 | 1.5 | 0 | 0 | 0 | 0 | 0 |
| 15 | 0 | 0 | 7.573 | 0 | 0 | 0 | 0 | 0 | 0 |
| 16 | 0 | 0 | 0 | 7.706 | 0 | 0 | 0 | 0 | 0 |
| 21 | 0 | 0 | 0 | 0 | 7.331 | 0 | 0 | 0 | 0 |
| 17 | 0 | 0 | 0 | 0 | 0 | 3.331 | -12.4 | 7.057 | 7.057 |
| 18 | 0 | 0 | 0 | 0 | 0 | 0 | 3.331 | 7.057 | 7.057 |
| 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.178 | -12.4 |
| 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.178 |
Spectra
Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale
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| PPM | Amplitude | Peak Type |
|---|---|---|
| 3.15951 | 0.349887 | standard |
| 3.17703 | 0.830203 | standard |
| 3.19442 | 0.558927 | standard |
| 3.31501 | 0.553992 | standard |
| 3.33235 | 0.8303 | standard |
| 3.34988 | 0.349899 | standard |
| 7.20754 | 0.136679 | standard |
| 7.20987 | 0.140862 | standard |
| 7.22646 | 0.322734 | standard |
| 7.22868 | 0.323613 | standard |
| 7.24535 | 0.219858 | standard |
| 7.24794 | 0.215343 | standard |
| 7.29671 | 0.200384 | standard |
| 7.29927 | 0.207041 | standard |
| 7.31871 | 0.374807 | standard |
| 7.33071 | 1.00026 | standard |
| 7.56249 | 0.353607 | standard |
| 7.56499 | 0.354751 | standard |
| 7.58242 | 0.307325 | standard |
| 7.58492 | 0.305298 | standard |
| 7.6955 | 0.342392 | standard |
| 7.6981 | 0.345571 | standard |
| 7.71489 | 0.321557 | standard |
| 7.71748 | 0.317416 | standard |
| 2.89509 | 0.0229141 | standard |
| 2.93695 | 0.0250421 | standard |
| 3.03128 | 0.0571251 | standard |
| 3.25469 | 1.0 | standard |
| 3.47831 | 0.0571481 | standard |
| 3.57313 | 0.0250571 | standard |
| 3.61479 | 0.0229401 | standard |
| 7.12524 | 0.131941 | standard |
| 7.24511 | 0.2281 | standard |
| 7.33525 | 0.713161 | standard |
| 7.48649 | 0.340316 | standard |
| 7.54867 | 0.211535 | standard |
| 7.61275 | 0.272501 | standard |
| 7.72011 | 0.164243 | standard |
| 7.83948 | 0.086084 | standard |
| 2.99894 | 0.0460411 | standard |
| 3.07512 | 0.0971343 | standard |
| 3.18007 | 0.545218 | standard |
| 3.24424 | 0.934557 | standard |
| 3.26512 | 0.933916 | standard |
| 3.3293 | 0.545358 | standard |
| 3.43437 | 0.0971452 | standard |
| 3.51044 | 0.0460661 | standard |
| 7.09241 | 0.05059 | standard |
| 7.20724 | 0.241969 | standard |
| 7.25809 | 0.358914 | standard |
| 7.32905 | 1.0 | standard |
| 7.43173 | 0.164485 | standard |
| 7.51047 | 0.319515 | standard |
| 7.54629 | 0.212463 | standard |
| 7.57783 | 0.18923 | standard |
| 7.63728 | 0.336353 | standard |
| 7.67581 | 0.246929 | standard |
| 7.74719 | 0.134576 | standard |
| 7.79194 | 0.143822 | standard |
| 3.05094 | 0.0696441 | standard |
| 3.09976 | 0.161507 | standard |
| 3.17759 | 0.573113 | standard |
| 3.23483 | 0.782501 | standard |
| 3.27456 | 0.782501 | standard |
| 3.33179 | 0.573105 | standard |
| 3.40973 | 0.161451 | standard |
| 3.45855 | 0.0696331 | standard |
| 7.12725 | 0.0620491 | standard |
| 7.21882 | 0.324131 | standard |
| 7.26442 | 0.414051 | standard |
| 7.33078 | 1.0 | standard |
| 7.40455 | 0.143343 | standard |
| 7.47889 | 0.0810171 | standard |
| 7.52371 | 0.317042 | standard |
| 7.54893 | 0.232201 | standard |
| 7.61306 | 0.191274 | standard |
| 7.65133 | 0.362418 | standard |
| 7.68334 | 0.224716 | standard |
| 7.73092 | 0.16575 | standard |
| 7.73782 | 0.166041 | standard |
| 7.76887 | 0.178758 | standard |
| 3.06772 | 0.079497 | standard |
| 3.11093 | 0.166856 | standard |
| 3.17709 | 0.565644 | standard |
| 3.23174 | 0.717049 | standard |
| 3.27764 | 0.717049 | standard |
| 3.33229 | 0.565639 | standard |
| 3.39853 | 0.166511 | standard |
| 3.44166 | 0.07954 | standard |
| 7.1389 | 0.0654672 | standard |
| 7.22358 | 0.297922 | standard |
| 7.26618 | 0.421521 | standard |
| 7.33114 | 1.0 | standard |
| 7.39539 | 0.140135 | standard |
| 7.52846 | 0.310756 | standard |
| 7.55077 | 0.241195 | standard |
| 7.60942 | 0.191833 | standard |
| 7.6373 | 0.220156 | standard |
| 7.65851 | 0.304535 | standard |
| 7.68469 | 0.23129 | standard |
| 7.73486 | 0.177448 | standard |
| 7.76132 | 0.188 | standard |
| 3.08093 | 0.088605 | standard |
| 3.11646 | 0.157544 | standard |
| 3.12528 | 0.157145 | standard |
| 3.17684 | 0.554856 | standard |
| 3.2289 | 0.66431 | standard |
| 3.28048 | 0.664309 | standard |
| 3.33254 | 0.554843 | standard |
| 3.3843 | 0.157421 | standard |
| 3.39288 | 0.157872 | standard |
| 3.42846 | 0.088626 | standard |
| 7.1483 | 0.0688537 | standard |
| 7.20509 | 0.203096 | standard |
| 7.22289 | 0.26348 | standard |
| 7.23709 | 0.243922 | standard |
| 7.26739 | 0.420781 | standard |
| 7.29728 | 0.381356 | standard |
| 7.33111 | 1.00001 | standard |
| 7.38789 | 0.138571 | standard |
| 7.48876 | 0.051024 | standard |
| 7.53245 | 0.303805 | standard |
| 7.55205 | 0.246095 | standard |
| 7.60591 | 0.186423 | standard |
| 7.62722 | 0.196493 | standard |
| 7.66344 | 0.284519 | standard |
| 7.68574 | 0.232876 | standard |
| 7.73299 | 0.185967 | standard |
| 7.75539 | 0.194396 | standard |
| 3.13644 | 0.196652 | standard |
| 3.14329 | 0.218858 | standard |
| 3.17679 | 0.641631 | standard |
| 3.20868 | 0.56554 | standard |
| 3.30079 | 0.569098 | standard |
| 3.33259 | 0.641062 | standard |
| 3.36609 | 0.218946 | standard |
| 3.37294 | 0.196696 | standard |
| 7.18394 | 0.0969962 | standard |
| 7.18981 | 0.105095 | standard |
| 7.22072 | 0.273449 | standard |
| 7.22732 | 0.285188 | standard |
| 7.25787 | 0.261873 | standard |
| 7.266 | 0.280578 | standard |
| 7.27591 | 0.247654 | standard |
| 7.28485 | 0.239214 | standard |
| 7.33029 | 1.00002 | standard |
| 7.35262 | 0.186879 | standard |
| 7.55197 | 0.337427 | standard |
| 7.55878 | 0.330673 | standard |
| 7.59087 | 0.25924 | standard |
| 7.5978 | 0.253025 | standard |
| 7.68466 | 0.31528 | standard |
| 7.69183 | 0.3136 | standard |
| 7.72243 | 0.27825 | standard |
| 7.72951 | 0.272384 | standard |
| 3.15357 | 0.300643 | standard |
| 3.17676 | 0.772376 | standard |
| 3.19937 | 0.579221 | standard |
| 3.31006 | 0.574671 | standard |
| 3.33261 | 0.769436 | standard |
| 3.35581 | 0.300728 | standard |
| 7.19984 | 0.124317 | standard |
| 7.20336 | 0.129998 | standard |
| 7.22481 | 0.314255 | standard |
| 7.22837 | 0.316958 | standard |
| 7.25005 | 0.238533 | standard |
| 7.25384 | 0.233147 | standard |
| 7.29023 | 0.20917 | standard |
| 7.29416 | 0.219705 | standard |
| 7.32094 | 0.433818 | standard |
| 7.33062 | 1.00007 | standard |
| 7.55894 | 0.356779 | standard |
| 7.56273 | 0.357273 | standard |
| 7.58537 | 0.298575 | standard |
| 7.58907 | 0.295721 | standard |
| 7.69186 | 0.343268 | standard |
| 7.69574 | 0.346441 | standard |
| 7.71761 | 0.316165 | standard |
| 7.72138 | 0.311734 | standard |
| 3.15951 | 0.349922 | standard |
| 3.17703 | 0.830153 | standard |
| 3.19442 | 0.55903 | standard |
| 3.31501 | 0.554097 | standard |
| 3.33235 | 0.830251 | standard |
| 3.34988 | 0.349933 | standard |
| 7.20754 | 0.13673 | standard |
| 7.20987 | 0.140937 | standard |
| 7.22646 | 0.323166 | standard |
| 7.22868 | 0.324151 | standard |
| 7.24535 | 0.220021 | standard |
| 7.24794 | 0.215339 | standard |
| 7.29671 | 0.200584 | standard |
| 7.29927 | 0.20731 | standard |
| 7.31871 | 0.375105 | standard |
| 7.33071 | 1.00026 | standard |
| 7.5625 | 0.353726 | standard |
| 7.56499 | 0.354983 | standard |
| 7.58242 | 0.307538 | standard |
| 7.58492 | 0.305537 | standard |
| 7.6955 | 0.342316 | standard |
| 7.6981 | 0.345623 | standard |
| 7.71489 | 0.321752 | standard |
| 7.71748 | 0.317752 | standard |
| 3.1633 | 0.352803 | standard |
| 3.17731 | 0.807398 | standard |
| 3.1913 | 0.505625 | standard |
| 3.31809 | 0.505546 | standard |
| 3.33209 | 0.80192 | standard |
| 3.34618 | 0.352561 | standard |
| 7.212 | 0.132827 | standard |
| 7.21383 | 0.136262 | standard |
| 7.22718 | 0.302457 | standard |
| 7.22887 | 0.302602 | standard |
| 7.24226 | 0.193196 | standard |
| 7.24433 | 0.189296 | standard |
| 7.30057 | 0.179474 | standard |
| 7.30264 | 0.184489 | standard |
| 7.31792 | 0.330017 | standard |
| 7.33072 | 1.00028 | standard |
| 7.56467 | 0.325723 | standard |
| 7.56653 | 0.327197 | standard |
| 7.58061 | 0.289407 | standard |
| 7.58258 | 0.287587 | standard |
| 7.69769 | 0.317204 | standard |
| 7.69956 | 0.319508 | standard |
| 7.71328 | 0.303631 | standard |
| 7.71515 | 0.301095 | standard |
| 3.16576 | 0.367661 | standard |
| 3.17747 | 0.817683 | standard |
| 3.18916 | 0.493918 | standard |
| 3.32027 | 0.499259 | standard |
| 3.33192 | 0.817779 | standard |
| 3.34363 | 0.367674 | standard |
| 7.21481 | 0.1378 | standard |
| 7.21639 | 0.140998 | standard |
| 7.22763 | 0.301978 | standard |
| 7.22891 | 0.302793 | standard |
| 7.24023 | 0.184776 | standard |
| 7.24181 | 0.181593 | standard |
| 7.3034 | 0.17929 | standard |
| 7.3047 | 0.182613 | standard |
| 7.31709 | 0.325589 | standard |
| 7.33064 | 1.00003 | standard |
| 7.56605 | 0.319635 | standard |
| 7.56763 | 0.321267 | standard |
| 7.57939 | 0.291783 | standard |
| 7.58097 | 0.28984 | standard |
| 7.69906 | 0.30753 | standard |
| 7.70065 | 0.309771 | standard |
| 7.7121 | 0.305782 | standard |
| 7.71368 | 0.303521 | standard |
| 3.16758 | 0.414838 | standard |
| 3.17758 | 0.901259 | standard |
| 3.18763 | 0.53507 | standard |
| 3.32176 | 0.535044 | standard |
| 3.3318 | 0.901058 | standard |
| 3.3419 | 0.414344 | standard |
| 7.21693 | 0.153145 | standard |
| 7.21821 | 0.156302 | standard |
| 7.22792 | 0.330183 | standard |
| 7.22894 | 0.33081 | standard |
| 7.2387 | 0.197252 | standard |
| 7.23998 | 0.194071 | standard |
| 7.3051 | 0.188992 | standard |
| 7.30638 | 0.192688 | standard |
| 7.31679 | 0.343846 | standard |
| 7.3306 | 1.00049 | standard |
| 7.56708 | 0.345971 | standard |
| 7.56838 | 0.347761 | standard |
| 7.57854 | 0.320176 | standard |
| 7.57984 | 0.317994 | standard |
| 7.7001 | 0.334724 | standard |
| 7.70139 | 0.337083 | standard |
| 7.71134 | 0.336515 | standard |
| 7.71251 | 0.334529 | standard |
| 3.16822 | 0.433132 | standard |
| 3.17763 | 0.934908 | standard |
| 3.18699 | 0.550272 | standard |
| 3.3224 | 0.550272 | standard |
| 3.33175 | 0.934908 | standard |
| 3.34116 | 0.433132 | standard |
| 7.21785 | 0.160909 | standard |
| 7.2189 | 0.163809 | standard |
| 7.22795 | 0.33656 | standard |
| 7.22899 | 0.337192 | standard |
| 7.23811 | 0.203597 | standard |
| 7.23917 | 0.2008 | standard |
| 7.30581 | 0.191584 | standard |
| 7.30712 | 0.195581 | standard |
| 7.31655 | 0.348413 | standard |
| 7.31713 | 0.348399 | standard |
| 7.33063 | 1.00034 | standard |
| 7.56742 | 0.351738 | standard |
| 7.56873 | 0.353719 | standard |
| 7.57825 | 0.334369 | standard |
| 7.57933 | 0.33234 | standard |
| 7.70061 | 0.348662 | standard |
| 7.70169 | 0.350833 | standard |
| 7.7109 | 0.340225 | standard |
| 7.71221 | 0.337586 | standard |
| 3.16887 | 0.447035 | standard |
| 3.17765 | 0.953671 | standard |
| 3.18649 | 0.553542 | standard |
| 3.32299 | 0.554126 | standard |
| 3.33173 | 0.95398 | standard |
| 3.34052 | 0.447076 | standard |
| 7.21848 | 0.1636 | standard |
| 7.21953 | 0.166679 | standard |
| 7.22811 | 0.348818 | standard |
| 7.22896 | 0.349329 | standard |
| 7.23757 | 0.204548 | standard |
| 7.23864 | 0.201525 | standard |
| 7.30655 | 0.197466 | standard |
| 7.3076 | 0.200957 | standard |
| 7.31677 | 0.359915 | standard |
| 7.33064 | 1.00009 | standard |
| 7.56781 | 0.356927 | standard |
| 7.56899 | 0.358765 | standard |
| 7.57791 | 0.341007 | standard |
| 7.57899 | 0.339023 | standard |
| 7.70095 | 0.352312 | standard |
| 7.70202 | 0.354675 | standard |
| 7.71072 | 0.351211 | standard |
| 7.71179 | 0.348927 | standard |
| 3.1699 | 0.46141 | standard |
| 3.1777 | 0.973306 | standard |
| 3.18555 | 0.55799 | standard |
| 3.32389 | 0.563853 | standard |
| 3.33168 | 0.973469 | standard |
| 3.33948 | 0.461432 | standard |
| 7.2205 | 0.175275 | standard |
| 7.22833 | 0.359235 | standard |
| 7.23664 | 0.203596 | standard |
| 7.2376 | 0.200544 | standard |
| 7.30767 | 0.197895 | standard |
| 7.30863 | 0.201263 | standard |
| 7.31669 | 0.361569 | standard |
| 7.32616 | 0.240948 | standard |
| 7.33065 | 1.00001 | standard |
| 7.56848 | 0.364099 | standard |
| 7.56946 | 0.366137 | standard |
| 7.57737 | 0.346075 | standard |
| 7.57834 | 0.343746 | standard |
| 7.7015 | 0.354587 | standard |
| 7.70247 | 0.357046 | standard |
| 7.71018 | 0.35683 | standard |
| 7.71115 | 0.354373 | standard |
| 3.1703 | 0.463856 | standard |
| 3.17775 | 0.986516 | standard |
| 3.18515 | 0.556102 | standard |
| 3.32428 | 0.562425 | standard |
| 3.33166 | 0.981474 | standard |
| 3.33909 | 0.464053 | standard |
| 7.22018 | 0.170226 | standard |
| 7.22107 | 0.173298 | standard |
| 7.22829 | 0.355449 | standard |
| 7.22889 | 0.355871 | standard |
| 7.23623 | 0.203911 | standard |
| 7.23712 | 0.201006 | standard |
| 7.30815 | 0.198501 | standard |
| 7.30904 | 0.201699 | standard |
| 7.31703 | 0.359348 | standard |
| 7.32555 | 0.224206 | standard |
| 7.33065 | 1.00001 | standard |
| 7.56877 | 0.365749 | standard |
| 7.56967 | 0.367558 | standard |
| 7.57716 | 0.349043 | standard |
| 7.57806 | 0.346853 | standard |
| 7.70178 | 0.357026 | standard |
| 7.70268 | 0.359446 | standard |
| 7.70997 | 0.359311 | standard |
| 7.71087 | 0.356847 | standard |
| 3.1707 | 0.466262 | standard |
| 3.17775 | 0.987292 | standard |
| 3.18481 | 0.560355 | standard |
| 3.32463 | 0.553983 | standard |
| 3.33163 | 0.987498 | standard |
| 3.33869 | 0.466287 | standard |
| 7.22048 | 0.167458 | standard |
| 7.22152 | 0.171044 | standard |
| 7.22843 | 0.358527 | standard |
| 7.22886 | 0.358881 | standard |
| 7.23578 | 0.199671 | standard |
| 7.23681 | 0.196253 | standard |
| 7.30846 | 0.193822 | standard |
| 7.30949 | 0.197772 | standard |
| 7.31648 | 0.360312 | standard |
| 7.32499 | 0.214375 | standard |
| 7.33065 | 1.0 | standard |
| 7.56897 | 0.368468 | standard |
| 7.56977 | 0.370456 | standard |
| 7.57696 | 0.352481 | standard |
| 7.57776 | 0.350266 | standard |
| 7.70198 | 0.35974 | standard |
| 7.70278 | 0.362012 | standard |
| 7.70987 | 0.362098 | standard |
| 7.71067 | 0.359912 | standard |
| 3.17139 | 0.480808 | standard |
| 3.17777 | 0.994387 | standard |
| 3.18416 | 0.56216 | standard |
| 3.32522 | 0.562138 | standard |
| 3.33161 | 0.99422 | standard |
| 3.33805 | 0.475381 | standard |
| 7.22204 | 0.18041 | standard |
| 7.22892 | 0.36295 | standard |
| 7.23518 | 0.201952 | standard |
| 7.236 | 0.198822 | standard |
| 7.30926 | 0.196868 | standard |
| 7.31008 | 0.199964 | standard |
| 7.31675 | 0.359917 | standard |
| 7.32332 | 0.198405 | standard |
| 7.32417 | 0.200406 | standard |
| 7.33065 | 1.0 | standard |
| 7.56931 | 0.362362 | standard |
| 7.57012 | 0.365283 | standard |
| 7.57661 | 0.351005 | standard |
| 7.57742 | 0.348649 | standard |
| 7.70232 | 0.356882 | standard |
| 7.70313 | 0.359266 | standard |
| 7.70959 | 0.370921 | standard |
| 7.71012 | 0.369207 | standard |
| 3.17238 | 0.483229 | standard |
| 3.17782 | 0.999507 | standard |
| 3.18327 | 0.551673 | standard |
| 3.32621 | 0.552649 | standard |
| 3.33156 | 1.0 | standard |
| 3.33701 | 0.483292 | standard |
| 7.22252 | 0.172656 | standard |
| 7.22324 | 0.175921 | standard |
| 7.22847 | 0.352843 | standard |
| 7.229 | 0.35321 | standard |
| 7.23425 | 0.198209 | standard |
| 7.23497 | 0.19499 | standard |
| 7.31095 | 0.205398 | standard |
| 7.31657 | 0.356459 | standard |
| 7.32224 | 0.187383 | standard |
| 7.32298 | 0.186347 | standard |
| 7.33066 | 0.993586 | standard |
| 7.56994 | 0.355794 | standard |
| 7.57066 | 0.358195 | standard |
| 7.57607 | 0.35419 | standard |
| 7.57679 | 0.351755 | standard |
| 7.70295 | 0.354079 | standard |
| 7.70367 | 0.356638 | standard |
| 7.70898 | 0.356633 | standard |
| 7.7097 | 0.354077 | standard |