Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Acetylcholine

Simulation outputs:

InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.02091
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
Note 1 25,26?24,23

Sample description:

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

Spin System Matrix

11 12 13 23 24 25 26 14 15 16 17 18 19 20 21 22
11 2.137 -14.9 -14.9 0 0 0 0 0 0 0 0 0 0 0 0 0
12 0 2.137 -14.9 0 0 0 0 0 0 0 0 0 0 0 0 0
13 0 0 2.137 0 0 0 0 0 0 0 0 0 0 0 0 0
23 0 0 0 4.546 -12.4 1.853 0.051 0 0 0 0 0 0 0 0 0
24 0 0 0 0 4.546 13.795 3.363 0 0 0 0 0 0 0 0 0
25 0 0 0 0 0 3.729 -12.4 0 0 0 0 0 0 0 0 0
26 0 0 0 0 0 0 3.729 0 0 0 0 0 0 0 0 0
14 0 0 0 0 0 0 0 3.212 -12.5 -12.5 0 0 0 0 0 0
15 0 0 0 0 0 0 0 0 3.212 -12.5 0 0 0 0 0 0
16 0 0 0 0 0 0 0 0 0 3.212 0 0 0 0 0 0
17 0 0 0 0 0 0 0 0 0 0 3.212 -12.5 -12.5 0 0 0
18 0 0 0 0 0 0 0 0 0 0 0 3.212 -12.5 0 0 0
19 0 0 0 0 0 0 0 0 0 0 0 0 3.212 0 0 0
20 0 0 0 0 0 0 0 0 0 0 0 0 0 3.212 -12.5 -12.5
21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.212 -12.5
22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.212

Spectra

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

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PPM Amplitude Peak Type
0.393701 standard
1.0 standard
0.00285912 standard
0.00474056 standard
0.00461013 standard
0.047312 standard
0.0566732 standard
0.0650404 standard
0.0639266 standard
0.0595401 standard
0.00467702 standard
0.00317322 standard
0.003664 standard
0.00398423 standard
0.0432531 standard
0.0561618 standard
0.0687441 standard
0.054325 standard
0.0400775 standard
0.00403404 standard
0.00332302 standard
0.394114 standard
1.0 standard
0.0350131 standard
0.054001 standard
0.0738601 standard
0.0456171 standard
0.0877471 standard
0.0206021 standard
0.0124581 standard
0.0117441 standard
0.0119881 standard
0.00905912 standard
0.0222421 standard
0.0615781 standard
0.069495 standard
0.080423 standard
0.052649 standard
0.0260681 standard
0.00339913 standard
0.00230013 standard
0.393688 standard
1.0 standard
0.00865612 standard
0.0354742 standard
0.0529961 standard
0.067366 standard
0.0822351 standard
0.00951112 standard
0.00739713 standard
0.00601112 standard
0.00331912 standard
0.00638912 standard
0.00569613 standard
0.0122471 standard
0.0561201 standard
0.0708585 standard
0.0767812 standard
0.0525901 standard
0.030267 standard
0.00347712 standard
0.00245713 standard
0.394779 standard
1.0 standard
0.00494513 standard
0.00479613 standard
0.00588613 standard
0.037674 standard
0.0528771 standard
0.0659554 standard
0.0618383 standard
0.075042 standard
0.00768713 standard
0.00624413 standard
0.00476012 standard
0.00538413 standard
0.00495912 standard
0.0525554 standard
0.065875 standard
0.0465911 standard
0.073914 standard
0.0525214 standard
0.032793 standard
0.00352613 standard
0.00260313 standard
0.394645 standard
1.0 standard
0.00413212 standard
0.00414913 standard
0.005396 standard
0.0388041 standard
0.053082 standard
0.0657238 standard
0.061848 standard
0.072728 standard
0.00713913 standard
0.00597913 standard
0.00445513 standard
0.00509413 standard
0.00476713 standard
0.0511324 standard
0.064243 standard
0.073141 standard
0.0528001 standard
0.0337434 standard
0.00354312 standard
0.00266213 standard
0.394654 standard
1.0 standard
0.00369912 standard
0.00379713 standard
0.00510413 standard
0.0397154 standard
0.053309 standard
0.0655844 standard
0.062022 standard
0.0705032 standard
0.00677812 standard
0.00575213 standard
0.00426513 standard
0.004823 standard
0.00464713 standard
0.0501071 standard
0.0628882 standard
0.0726484 standard
0.052944 standard
0.034479 standard
0.00355713 standard
0.00269713 standard
0.393815 standard
1.0 standard
0.00286212 standard
0.00314512 standard
0.00469625 standard
0.0443518 standard
0.0550361 standard
0.0655133 standard
0.0634286 standard
0.0627911 standard
0.005364 standard
0.004975 standard
0.00351012 standard
0.00395404 standard
0.00418025 standard
0.0453261 standard
0.058009 standard
0.0697899 standard
0.0539623 standard
0.0383061 standard
0.003851 standard
0.00312 standard
0.39376 standard
1.0 standard
0.00282425 standard
0.00471904 standard
0.0460752 standard
0.0561631 standard
0.065297 standard
0.0639043 standard
0.0606896 standard
0.00476402 standard
0.00329537 standard
0.00376613 standard
0.004021 standard
0.0440531 standard
0.056918 standard
0.0689617 standard
0.0543151 standard
0.0393662 standard
0.00398238 standard
0.00324838 standard
0.393701 standard
1.0 standard
0.00286012 standard
0.00474187 standard
0.00461312 standard
0.047323 standard
0.0566833 standard
0.0650514 standard
0.0639376 standard
0.0595521 standard
0.004678 standard
0.00317422 standard
0.003665 standard
0.00398512 standard
0.0432612 standard
0.056173 standard
0.0687592 standard
0.054336 standard
0.0400835 standard
0.004032 standard
0.003325 standard
0.393691 standard
1.0 standard
0.00291006 standard
0.0047521 standard
0.00466112 standard
0.0477016 standard
0.0564178 standard
0.0648321 standard
0.0640351 standard
0.0594158 standard
0.0046391 standard
0.00311906 standard
0.00362124 standard
0.00395602 standard
0.0431181 standard
0.0560831 standard
0.0681739 standard
0.0545853 standard
0.0406304 standard
0.00404016 standard
0.00339917 standard
0.393759 standard
1.0 standard
0.0029522 standard
0.00474803 standard
0.00462904 standard
0.0570635 standard
0.0648984 standard
0.0644697 standard
0.0585316 standard
0.00462267 standard
0.00305028 standard
0.00354789 standard
0.00395235 standard
0.042118 standard
0.0559266 standard
0.0677609 standard
0.0555516 standard
0.0407993 standard
0.00405613 standard
0.00345289 standard
0.393674 standard
1.0 standard
0.00298816 standard
0.00475248 standard
0.004655 standard
0.0485023 standard
0.0576787 standard
0.0646447 standard
0.0639663 standard
0.0589133 standard
0.00461734 standard
0.00301701 standard
0.00350884 standard
0.00395216 standard
0.0422685 standard
0.05507 standard
0.0685782 standard
0.0557887 standard
0.0411762 standard
0.00404816 standard
0.00347415 standard
0.393733 standard
1.0 standard
0.00298 standard
0.00473411 standard
0.00463422 standard
0.0581514 standard
0.0650072 standard
0.0640147 standard
0.05862 standard
0.00462327 standard
0.00299812 standard
0.00347864 standard
0.00393567 standard
0.0423249 standard
0.0554911 standard
0.0681589 standard
0.0549765 standard
0.041039 standard
0.00405788 standard
0.00347964 standard
0.393737 standard
1.0 standard
0.00298148 standard
0.00331933 standard
0.00474004 standard
0.0487449 standard
0.0574446 standard
0.0644985 standard
0.064022 standard
0.0589502 standard
0.00462608 standard
0.002964 standard
0.0034735 standard
0.00396889 standard
0.0418292 standard
0.0555674 standard
0.0668717 standard
0.0675903 standard
0.054316 standard
0.0411362 standard
0.00404365 standard
0.00347775 standard
0.393744 standard
1.0 standard
0.00299452 standard
0.00331802 standard
0.00472349 standard
0.0486895 standard
0.05738 standard
0.0654421 standard
0.064847 standard
0.0579952 standard
0.00461276 standard
0.00295366 standard
0.0034418 standard
0.00395429 standard
0.0417804 standard
0.0552934 standard
0.0682124 standard
0.0543155 standard
0.0416275 standard
0.00405492 standard
0.0035048 standard
0.393744 standard
1.0 standard
0.00299631 standard
0.00474637 standard
0.00463138 standard
0.048693 standard
0.0569245 standard
0.0650113 standard
0.0641622 standard
0.0577012 standard
0.00462443 standard
0.00333062 standard
0.00297669 standard
0.00344586 standard
0.00395108 standard
0.0422212 standard
0.0550423 standard
0.0680346 standard
0.0680628 standard
0.0558558 standard
0.0410771 standard
0.0040576 standard
0.00350686 standard
0.393744 standard
1.0 standard
0.00298407 standard
0.00473164 standard
0.00462825 standard
0.0574896 standard
0.0644513 standard
0.064433 standard
0.058422 standard
0.0046343 standard
0.00295116 standard
0.00345492 standard
0.00396404 standard
0.042203 standard
0.0555549 standard
0.0673114 standard
0.0674284 standard
0.0554237 standard
0.0409283 standard
0.00404745 standard
0.00349264 standard
0.393744 standard
1.0 standard
0.00300503 standard
0.00331267 standard
0.00472351 standard
0.048575 standard
0.0575545 standard
0.0646351 standard
0.0646238 standard
0.0585099 standard
0.00463176 standard
0.002939 standard
0.00344569 standard
0.00396504 standard
0.0421386 standard
0.054571 standard
0.0694903 standard
0.0555526 standard
0.0415109 standard
0.00403006 standard
0.0034938 standard
0.393744 standard
1.0 standard
0.00297077 standard
0.00472233 standard
0.0482956 standard
0.0574421 standard
0.0650362 standard
0.0648966 standard
0.0582433 standard
0.00466013 standard
0.00464948 standard
0.00298014 standard
0.0034559 standard
0.00395765 standard
0.0415381 standard
0.0558204 standard
0.0663764 standard
0.0671367 standard
0.0540979 standard
0.0412973 standard
0.00404514 standard
0.00349201 standard
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