Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

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Download simulation data

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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Dopamine

Simulation outputs:

InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02307
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
Note 1 14,15?16,17

Sample description:

Compound Type Concentration
Dopamine Solute 100mM
DMSO Solvent 100%
TMS Reference 0.05mM
Show/Hide Spin System Matrix

Spin System Matrix

12 13 18 14 15 16 17
12 6.477 8.251 2.008 0 0 0 0
13 0 6.685 0 0 0 0 0
18 0 0 6.633 0 0 0 0
14 0 0 0 2.705 -12.4 10.224 5.489
15 0 0 0 0 2.705 6.488 10.235
16 0 0 0 0 0 2.905 -12.4
17 0 0 0 0 0 0 2.905

Spectra

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

Help

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PPM Amplitude Peak Type
2.68745 0.557524 standard
2.68817 0.56153 standard
2.70041 0.549397 standard
2.70319 0.750875 standard
2.70876 0.526036 standard
2.72018 0.832058 standard
2.7533 0.00806633 standard
2.85607 0.00806229 standard
2.88927 0.867344 standard
2.90061 0.52564 standard
2.90637 0.725774 standard
2.909 0.549736 standard
2.92115 0.544627 standard
2.92209 0.539644 standard
6.46656 0.449356 standard
6.4706 0.45567 standard
6.48312 0.527436 standard
6.48706 0.532574 standard
6.63101 0.982757 standard
6.63495 0.971714 standard
6.67751 1.0 standard
6.69398 0.854672 standard
2.37573 0.0237081 standard
2.43492 0.020187 standard
2.52446 0.0589002 standard
2.6384 0.122944 standard
2.74491 0.422411 standard
2.79446 0.945165 standard
2.8149 0.944953 standard
2.86452 0.422299 standard
2.97096 0.122933 standard
3.0849 0.0589071 standard
3.17445 0.020199 standard
3.23364 0.0237191 standard
6.30856 0.0598221 standard
6.35461 0.0623157 standard
6.50962 0.196299 standard
6.55397 0.512725 standard
6.62061 1.0 standard
6.83093 0.102122 standard
2.50122 0.056063 standard
2.56718 0.0765799 standard
2.58181 0.115321 standard
2.66315 0.194921 standard
2.70786 0.268069 standard
2.73412 0.415193 standard
2.77294 0.669663 standard
2.78701 0.842394 standard
2.82246 0.843482 standard
2.8364 0.671444 standard
2.87525 0.415312 standard
2.90151 0.268098 standard
2.94622 0.194927 standard
3.02756 0.115327 standard
3.04219 0.076586 standard
3.10814 0.0560688 standard
6.37139 0.114227 standard
6.40269 0.135266 standard
6.50702 0.315415 standard
6.53809 0.547364 standard
6.6205 0.807594 standard
6.63867 1.00001 standard
6.77461 0.226154 standard
2.56082 0.0678347 standard
2.61116 0.120958 standard
2.62245 0.101285 standard
2.67442 0.177961 standard
2.70138 0.211991 standard
2.72807 0.303129 standard
2.76402 0.47747 standard
2.77948 0.567216 standard
2.82988 0.567136 standard
2.84535 0.477584 standard
2.88134 0.303372 standard
2.90809 0.211955 standard
2.935 0.178126 standard
2.98702 0.101281 standard
2.9983 0.120958 standard
3.04855 0.0678478 standard
6.401 0.119496 standard
6.42482 0.142878 standard
6.50338 0.277125 standard
6.52722 0.404862 standard
6.62224 0.568867 standard
6.646 1.00001 standard
6.7489 0.241859 standard
2.57986 0.0924347 standard
2.62049 0.142844 standard
2.64006 0.126336 standard
2.67898 0.211486 standard
2.69995 0.253586 standard
2.72511 0.323063 standard
2.76047 0.527379 standard
2.77343 0.566963 standard
2.83594 0.567055 standard
2.8489 0.527363 standard
2.88433 0.323338 standard
2.90952 0.253563 standard
2.93046 0.211129 standard
2.96941 0.126409 standard
2.98888 0.142924 standard
3.02951 0.0924438 standard
6.4105 0.153435 standard
6.43187 0.182299 standard
6.50167 0.330354 standard
6.52303 0.448201 standard
6.62316 0.652524 standard
6.64826 1.0 standard
6.74081 0.311269 standard
2.59474 0.124832 standard
2.62827 0.178846 standard
2.65255 0.17248 standard
2.68149 0.283401 standard
2.69913 0.309339 standard
2.72341 0.408927 standard
2.75719 0.603339 standard
2.77083 0.726478 standard
2.83864 0.727288 standard
2.85218 0.604297 standard
2.88596 0.408868 standard
2.91024 0.309255 standard
2.92793 0.283053 standard
2.95682 0.172505 standard
2.9811 0.178853 standard
3.01463 0.124838 standard
6.41793 0.196856 standard
6.43723 0.232036 standard
6.50006 0.398151 standard
6.51936 0.520439 standard
6.62394 0.769307 standard
6.64406 0.794929 standard
6.6519 1.00002 standard
6.73445 0.399954 standard
2.65626 0.288524 standard
2.66479 0.319336 standard
2.69311 0.744485 standard
2.70073 0.473677 standard
2.71466 0.4944 standard
2.73765 0.73713 standard
2.74142 0.759896 standard
2.78871 0.0416734 standard
2.82076 0.0416814 standard
2.86793 0.754652 standard
2.87184 0.731528 standard
2.89471 0.494423 standard
2.90864 0.473219 standard
2.91628 0.74654 standard
2.94457 0.318941 standard
2.95321 0.28805 standard
6.44942 0.341045 standard
6.45938 0.377679 standard
6.49068 0.499105 standard
6.50054 0.561643 standard
6.62815 0.928366 standard
6.63805 0.84098 standard
6.66685 1.00037 standard
6.70806 0.677354 standard
2.67417 0.387934 standard
2.67773 0.404601 standard
2.6992 0.669297 standard
2.70243 0.569408 standard
2.71144 0.508789 standard
2.7284 0.741764 standard
2.73043 0.755721 standard
2.78415 0.0130961 standard
2.82522 0.0130961 standard
2.87893 0.755731 standard
2.88097 0.741768 standard
2.89793 0.508741 standard
2.90694 0.568729 standard
2.91015 0.664051 standard
2.93163 0.402288 standard
2.93531 0.38542 standard
6.45913 0.394642 standard
6.46573 0.422867 standard
6.4866 0.508077 standard
6.49331 0.548835 standard
6.62973 0.968247 standard
6.63633 0.900274 standard
6.6726 1.0009 standard
6.70008 0.771333 standard
2.68244 0.46446 standard
2.68433 0.473955 standard
2.69934 0.560658 standard
2.70187 0.674505 standard
2.70323 0.648613 standard
2.7098 0.51765 standard
2.72325 0.785635 standard
2.7241 0.790674 standard
2.765 0.00939526 standard
2.84437 0.00939422 standard
2.88527 0.790644 standard
2.88612 0.785594 standard
2.89962 0.51825 standard
2.90629 0.66386 standard
2.90745 0.685338 standard
2.91009 0.559236 standard
2.92516 0.481085 standard
2.9269 0.472094 standard
6.46378 0.424115 standard
6.46881 0.446155 standard
6.48441 0.515381 standard
6.48944 0.541483 standard
6.63052 0.983855 standard
6.63544 0.936334 standard
6.67563 1.0 standard
6.69626 0.822115 standard
2.68745 0.55748 standard
2.68817 0.561489 standard
2.70041 0.549354 standard
2.70319 0.750767 standard
2.70876 0.526014 standard
2.72018 0.83191 standard
2.7533 0.00806433 standard
2.85617 0.00806933 standard
2.88927 0.867207 standard
2.90061 0.525619 standard
2.90637 0.725669 standard
2.909 0.549691 standard
2.92115 0.544591 standard
2.92209 0.539608 standard
6.46656 0.449364 standard
6.4706 0.455676 standard
6.48312 0.527418 standard
6.48706 0.532556 standard
6.63101 0.982747 standard
6.63495 0.971708 standard
6.67751 1.0 standard
6.69398 0.854714 standard
2.69071 0.635275 standard
2.70108 0.547761 standard
2.70367 0.800979 standard
2.70812 0.528295 standard
2.71765 0.910637 standard
2.74536 0.00744634 standard
2.864 0.00744234 standard
2.89176 0.870148 standard
2.9013 0.530926 standard
2.90569 0.801331 standard
2.90829 0.547857 standard
2.91866 0.635296 standard
6.46844 0.463273 standard
6.47169 0.469002 standard
6.48213 0.527198 standard
6.48548 0.531066 standard
6.6313 0.991831 standard
6.63465 0.982448 standard
6.6788 1.0 standard
6.69254 0.873968 standard
2.69276 0.681025 standard
2.70162 0.547563 standard
2.70393 0.803623 standard
2.70762 0.531976 standard
2.71586 0.946362 standard
2.89355 0.902375 standard
2.9018 0.535404 standard
2.90543 0.802582 standard
2.9078 0.546673 standard
2.91671 0.680932 standard
6.46973 0.474733 standard
6.47249 0.476233 standard
6.48143 0.530228 standard
6.48429 0.528866 standard
6.6315 0.996304 standard
6.63436 0.996343 standard
6.6797 1.0 standard
6.6915 0.893795 standard
2.69355 0.749544 standard
2.70181 0.54872 standard
2.70409 0.829373 standard
2.70742 0.528036 standard
2.71517 0.927642 standard
2.8943 0.927712 standard
2.902 0.529987 standard
2.90538 0.83025 standard
2.90761 0.554557 standard
2.91587 0.710531 standard
6.47022 0.476623 standard
6.47288 0.478209 standard
6.48123 0.5304 standard
6.48389 0.528995 standard
6.6316 1.00008 standard
6.63426 1.00011 standard
6.68009 1.0 standard
6.6911 0.900496 standard
2.69424 0.741139 standard
2.70195 0.554223 standard
2.70415 0.856998 standard
2.70727 0.522948 standard
2.71452 0.953057 standard
2.89489 0.905125 standard
2.90214 0.520108 standard
2.90528 0.811664 standard
2.90741 0.558427 standard
2.91513 0.741203 standard
6.47062 0.478284 standard
6.47308 0.479874 standard
6.48093 0.528827 standard
6.4834 0.527407 standard
6.6317 1.00015 standard
6.63416 1.00017 standard
6.68039 0.995713 standard
6.69071 0.902517 standard
2.69543 0.722226 standard
2.70225 0.551255 standard
2.70425 0.827714 standard
2.70698 0.523894 standard
2.71343 0.918967 standard
2.89599 0.968302 standard
2.90239 0.522411 standard
2.90517 0.879403 standard
2.90712 0.553436 standard
2.91399 0.769224 standard
6.47141 0.482069 standard
6.47358 0.4827 standard
6.48054 0.522797 standard
6.4828 0.522285 standard
6.6319 1.00017 standard
6.63406 1.00019 standard
6.68099 0.9885 standard
6.69011 0.907848 standard
2.69593 0.808509 standard
2.70244 0.553885 standard
2.7043 0.870161 standard
2.70688 0.524346 standard
2.71299 0.957092 standard
2.89638 0.956943 standard
2.90259 0.52591 standard
2.90512 0.814409 standard
2.90702 0.551595 standard
2.91349 0.763409 standard
6.47171 0.48322 standard
6.47378 0.484894 standard
6.48034 0.521646 standard
6.48251 0.520035 standard
6.6319 1.00016 standard
6.63396 1.00018 standard
6.68118 0.986052 standard
6.68991 0.911615 standard
2.69637 0.756428 standard
2.70254 0.55463 standard
2.7043 0.859406 standard
2.70678 0.523607 standard
2.71259 0.94561 standard
2.89683 0.992 standard
2.90269 0.526621 standard
2.90507 0.859223 standard
2.90688 0.546114 standard
2.91304 0.80561 standard
6.47201 0.484194 standard
6.47398 0.485882 standard
6.48024 0.52305 standard
6.48221 0.521492 standard
6.63199 1.00016 standard
6.63396 1.00018 standard
6.68138 0.984495 standard
6.68961 0.913758 standard
2.69712 0.796777 standard
2.70274 0.549696 standard
2.7044 0.834904 standard
2.70658 0.525663 standard
2.71185 0.976101 standard
2.89752 0.975935 standard
2.90289 0.526953 standard
2.90501 0.896733 standard
2.90668 0.542694 standard
2.91225 0.796911 standard
6.4724 0.484543 standard
6.47428 0.48634 standard
6.47994 0.520106 standard
6.48171 0.51851 standard
6.63209 1.00018 standard
6.63387 1.00019 standard
6.68178 0.977849 standard
6.68922 0.918547 standard
2.69836 0.841937 standard
2.70303 0.551259 standard
2.70445 0.869076 standard
2.70628 0.528539 standard
2.71075 0.952467 standard
2.89861 0.952313 standard
2.90318 0.532888 standard
2.90491 0.869297 standard
2.90638 0.538391 standard
2.91111 0.841761 standard
6.4732 0.492801 standard
6.47467 0.494479 standard
6.47954 0.521063 standard
6.48102 0.519475 standard
6.63219 1.00014 standard
6.63377 1.00015 standard
6.68227 0.978032 standard
6.68862 0.927594 standard
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