Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

ALATIS cross link

Gateway cross link

Download simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Serotonin

Simulation outputs:

InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01495
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
Note 1 16,17?18,19

Sample description:

Compound Type Concentration
5_hydroxytryptamine Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

14 15 20 21 16 17 18 19
14 6.885 8.949 1.937 0 0 0 0 0
15 0 7.42 0 0 0 0 0 0
20 0 0 7.109 0 0 0 0 0
21 0 0 0 7.285 0 0 0 0
16 0 0 0 0 3.304 -12.4 7.061 7.061
17 0 0 0 0 0 3.304 7.061 7.061
18 0 0 0 0 0 0 3.107 -12.4
19 0 0 0 0 0 0 0 3.107

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

Help

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Hover over the x/y-axis hold down left-button to move around the spectra.
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PPM Amplitude Peak Type
3.09195 0.431346 standard
3.106 0.949127 standard
3.12009 0.564643 standard
3.29086 0.570721 standard
3.30489 0.949147 standard
3.31899 0.426383 standard
6.87401 0.302516 standard
6.87748 0.305165 standard
6.89185 0.322179 standard
6.89532 0.3194 standard
7.10709 0.611549 standard
7.11056 0.611558 standard
7.28553 1.0 standard
7.4114 0.520538 standard
7.42924 0.49228 standard
2.82923 0.0337231 standard
2.89747 0.0410211 standard
2.9547 0.0756254 standard
3.11108 0.515412 standard
3.20832 1.0 standard
3.29984 0.515711 standard
3.45624 0.075658 standard
3.51362 0.0410491 standard
3.58186 0.0337451 standard
6.72997 0.112775 standard
6.77057 0.13488 standard
6.99278 0.338292 standard
7.09004 0.460007 standard
7.12812 0.351955 standard
7.28725 0.70759 standard
7.32704 0.562796 standard
7.55313 0.192029 standard
2.93511 0.081112 standard
3.00092 0.195495 standard
3.10613 0.740503 standard
3.18129 1.0 standard
3.22961 0.999986 standard
3.30479 0.740211 standard
3.40998 0.195518 standard
3.47578 0.081132 standard
6.78575 0.209196 standard
6.81386 0.240551 standard
6.93456 0.346079 standard
6.96238 0.429345 standard
7.09549 0.654108 standard
7.12322 0.547352 standard
7.28564 0.990653 standard
7.35587 0.657224 standard
7.50451 0.359826 standard
2.98543 0.112802 standard
3.02722 0.189533 standard
3.04466 0.188647 standard
3.10507 0.713505 standard
3.17205 0.818334 standard
3.23882 0.816536 standard
3.30583 0.712613 standard
3.36623 0.188697 standard
3.38368 0.189562 standard
3.42546 0.112818 standard
6.81229 0.235125 standard
6.83355 0.263405 standard
6.92384 0.346323 standard
6.94516 0.402187 standard
7.09853 0.654547 standard
7.11976 0.573143 standard
7.28555 1.0 standard
7.37013 0.620592 standard
7.48168 0.404721 standard
3.00157 0.127303 standard
3.03447 0.189335 standard
3.05936 0.205278 standard
3.10504 0.699693 standard
3.16786 0.761225 standard
3.243 0.759322 standard
3.30585 0.699751 standard
3.35152 0.205147 standard
3.37654 0.189143 standard
3.40942 0.127274 standard
6.82088 0.243436 standard
6.83989 0.269766 standard
6.9201 0.344152 standard
6.93907 0.391292 standard
7.09958 0.650155 standard
7.11853 0.579042 standard
7.28554 1.0 standard
7.37512 0.606326 standard
7.47435 0.41681 standard
3.01408 0.140995 standard
3.04069 0.193703 standard
3.06945 0.229658 standard
3.1051 0.6914 standard
3.16391 0.717424 standard
3.24712 0.719544 standard
3.30579 0.691448 standard
3.34144 0.229674 standard
3.37021 0.193713 standard
3.39682 0.141004 standard
6.82765 0.24987 standard
6.84483 0.27468 standard
6.91704 0.342331 standard
6.93407 0.383453 standard
7.10045 0.645869 standard
7.11758 0.582006 standard
7.28553 1.0 standard
7.3792 0.595023 standard
7.46855 0.425806 standard
3.07109 0.27258 standard
3.10526 0.750903 standard
3.1383 0.593717 standard
3.2726 0.593699 standard
3.30562 0.749504 standard
3.33976 0.271308 standard
3.34392 0.258073 standard
6.8571 0.280001 standard
6.86583 0.294682 standard
6.90181 0.328147 standard
6.91054 0.343991 standard
7.10457 0.626937 standard
7.11323 0.596579 standard
7.28553 1.0 standard
7.39875 0.548146 standard
7.44342 0.466544 standard
3.08191 0.352077 standard
3.1054 0.858495 standard
3.12848 0.585649 standard
3.28246 0.58055 standard
3.30553 0.850512 standard
3.32898 0.352184 standard
6.86652 0.293105 standard
6.8723 0.298346 standard
6.89636 0.325135 standard
6.90214 0.332231 standard
7.10598 0.617458 standard
7.11175 0.60548 standard
7.28553 1.0 standard
7.40564 0.533879 standard
7.43549 0.479454 standard
3.08816 0.398326 standard
3.10577 0.916097 standard
3.12326 0.574822 standard
3.28763 0.574822 standard
3.30512 0.916097 standard
3.32273 0.398326 standard
6.87119 0.297007 standard
6.87555 0.301648 standard
6.89358 0.324162 standard
6.89795 0.323917 standard
7.10664 0.612088 standard
7.111 0.608128 standard
7.28553 1.0 standard
7.40921 0.526635 standard
7.43157 0.485842 standard
3.09195 0.431297 standard
3.106 0.94885 standard
3.12009 0.564536 standard
3.29086 0.570616 standard
3.30489 0.94887 standard
3.31899 0.426331 standard
6.87401 0.302492 standard
6.87748 0.305553 standard
6.89185 0.322104 standard
6.89532 0.319763 standard
7.10709 0.611361 standard
7.11056 0.611244 standard
7.28553 1.0 standard
7.4114 0.521053 standard
7.42924 0.492541 standard
3.09443 0.442879 standard
3.10617 0.972963 standard
3.11791 0.567233 standard
3.29304 0.561479 standard
3.30473 0.972984 standard
3.31652 0.447973 standard
6.87576 0.30748 standard
6.87871 0.310154 standard
6.89073 0.317136 standard
6.89356 0.314611 standard
7.10735 0.608448 standard
7.1103 0.60845 standard
7.28553 1.0 standard
7.41278 0.509871 standard
7.42776 0.502968 standard
3.09621 0.455595 standard
3.10624 0.981274 standard
3.11632 0.564801 standard
3.29462 0.559366 standard
3.30466 0.981293 standard
3.31474 0.460875 standard
6.87712 0.308726 standard
6.87962 0.311384 standard
6.88992 0.318346 standard
6.89229 0.315847 standard
7.10763 0.61026 standard
7.11012 0.610262 standard
7.28553 1.0 standard
7.41388 0.509315 standard
7.42667 0.503406 standard
3.0969 0.467443 standard
3.10629 0.989586 standard
3.11567 0.553559 standard
3.29527 0.560143 standard
3.30461 0.989607 standard
3.31404 0.461967 standard
6.87761 0.309323 standard
6.87992 0.312004 standard
6.8895 0.315329 standard
6.89182 0.312717 standard
7.10772 0.611205 standard
7.11003 0.611274 standard
7.28553 1.0 standard
7.41427 0.509165 standard
7.42617 0.503636 standard
3.09749 0.468875 standard
3.10631 0.99325 standard
3.11513 0.555375 standard
3.29576 0.555274 standard
3.30461 0.986396 standard
3.3134 0.468994 standard
6.87811 0.311071 standard
6.88022 0.313663 standard
6.88919 0.313025 standard
6.89144 0.310317 standard
7.10771 0.60677 standard
7.10995 0.606661 standard
7.28553 1.0 standard
7.41467 0.50925 standard
7.42577 0.50408 standard
3.09853 0.47638 standard
3.10636 1.0002 standard
3.11419 0.5538 standard
3.2967 0.553671 standard
3.30456 0.993164 standard
3.31241 0.470226 standard
6.87878 0.309496 standard
6.88074 0.312131 standard
6.8888 0.316489 standard
6.89064 0.314012 standard
7.10791 0.61723 standard
7.10974 0.617215 standard
7.28553 1.0 standard
7.41526 0.506385 standard
7.42518 0.506374 standard
3.09893 0.477402 standard
3.10636 0.998831 standard
3.11379 0.550627 standard
3.2971 0.550627 standard
3.30453 0.998831 standard
3.31196 0.477402 standard
6.87918 0.3135 standard
6.88093 0.31586 standard
6.88859 0.31564 standard
6.89035 0.31315 standard
7.10789 0.60703 standard
7.10976 0.606819 standard
7.28553 1.0 standard
7.41546 0.506439 standard
7.42488 0.505857 standard
3.09933 0.477551 standard
3.10639 1.00048 standard
3.11345 0.553192 standard
3.2975 0.547047 standard
3.30453 0.995299 standard
3.31157 0.477715 standard
6.87947 0.312752 standard
6.88114 0.315587 standard
6.88839 0.315689 standard
6.89006 0.313174 standard
7.10799 0.615367 standard
7.10966 0.615479 standard
7.28553 0.998655 standard
7.41576 0.505358 standard
7.42468 0.505812 standard
3.09997 0.482272 standard
3.10641 1.0 standard
3.11285 0.545597 standard
3.29814 0.546097 standard
3.30451 0.992663 standard
3.31092 0.482473 standard
6.87996 0.31282 standard
6.88144 0.315367 standard
6.88809 0.315405 standard
6.88957 0.312982 standard
7.10809 0.61479 standard
7.10956 0.615086 standard
7.28553 0.993157 standard
7.41616 0.502577 standard
7.42429 0.502944 standard
3.10101 0.490587 standard
3.10643 1.00099 standard
3.11186 0.538345 standard
3.29908 0.544766 standard
3.30448 0.996029 standard
3.30993 0.484828 standard
6.88062 0.302702 standard
6.88207 0.305753 standard
6.88757 0.311398 standard
6.8889 0.308846 standard
7.10816 0.606536 standard
7.10949 0.606844 standard
7.28553 0.993477 standard
7.41675 0.502688 standard
7.42359 0.502923 standard
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