Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

1-Chloro-3-(methylsulfinyl)-4,5,6,7-tetrahydrobenzo[c]thiophen-4-one

Simulation outputs:

InChI=1S/C9H9ClO2S2/c1-14(12)9-7-5(8(10)13-9)3-2-4-6(7)11/h2-4H2,1H3/t14-/m0/s1 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.06703
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H9ClO2S2/c1-14(12)9-7-5(8(10)13-9)3-2-4-6(7)11/h2-4H2,1H3/t14-/m0/s1
Note 1 20,21?22,23

Sample description:

Compound Type Concentration
1-Chloro-3-(methylsulfinyl)-4,5,6,7-tetrahydrobenzo[c]thiophen-4-one Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
Show/Hide Spin System Matrix

Spin System Matrix

15 16 17 18 19 20 21 22 23
15 3.026 -14.0 -14.0 0 0 0 0 0 0
16 0 3.026 -14.0 0 0 0 0 0 0
17 0 0 3.026 0 0 0 0 0 0
18 0 0 0 2.092 -14.0 6.954 6.954 6.954 6.954
19 0 0 0 0 2.092 6.954 6.954 6.954 6.954
20 0 0 0 0 0 2.632 -10.865 0 0
21 0 0 0 0 0 0 2.603 0 0
22 0 0 0 0 0 0 0 2.8 -16.53
23 0 0 0 0 0 0 0 0 2.823

Spectra

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PPM Amplitude Peak Type
2.06859 0.0294591 standard
2.07987 0.0944502 standard
2.09136 0.138359 standard
2.10286 0.0981286 standard
2.11417 0.0322151 standard
2.5801 0.0152146 standard
2.59224 0.0328121 standard
2.59817 0.0490451 standard
2.60983 0.0876489 standard
2.6252 0.0863318 standard
2.63698 0.046398 standard
2.64278 0.0322428 standard
2.65503 0.0143042 standard
2.76828 0.00815801 standard
2.77971 0.0154174 standard
2.79585 0.0544873 standard
2.80671 0.110626 standard
2.81598 0.111721 standard
2.82693 0.0520345 standard
2.84291 0.0150041 standard
2.85449 0.00793912 standard
3.02587 1.0 standard
2.07125 0.0967731 standard
2.22707 0.118313 standard
2.36821 0.10146 standard
2.48957 0.16823 standard
2.64703 0.237643 standard
2.81525 0.208533 standard
3.02574 1.0 standard
1.9678 0.0604861 standard
2.07423 0.114196 standard
2.18274 0.112078 standard
2.28073 0.0562011 standard
2.51982 0.141203 standard
2.6257 0.175778 standard
2.71423 0.183131 standard
2.81604 0.184306 standard
3.02584 1.0 standard
1.99785 0.0684942 standard
2.08061 0.124021 standard
2.16359 0.111651 standard
2.24264 0.0466091 standard
2.54038 0.129266 standard
2.62263 0.169971 standard
2.72784 0.164682 standard
2.8153 0.179859 standard
2.9007 0.089256 standard
3.02586 1.0 standard
2.00837 0.0716192 standard
2.08268 0.126828 standard
2.15705 0.111015 standard
2.22866 0.0443081 standard
2.54792 0.125486 standard
2.62179 0.169838 standard
2.7387 0.138466 standard
2.81465 0.179397 standard
2.89023 0.0879344 standard
3.02587 1.0 standard
1.95659 0.0220891 standard
2.0169 0.0739972 standard
2.08421 0.128978 standard
2.15162 0.110055 standard
2.21666 0.0424701 standard
2.55411 0.12217 standard
2.62112 0.169986 standard
2.69057 0.0897052 standard
2.74633 0.127589 standard
2.81414 0.179372 standard
2.882 0.0872994 standard
3.02587 1.0 standard
2.02205 0.0257562 standard
2.05535 0.0855962 standard
2.08963 0.136158 standard
2.12397 0.104741 standard
2.15759 0.036304 standard
2.58463 0.100011 standard
2.61838 0.151093 standard
2.6501 0.0759834 standard
2.71199 0.0118941 standard
2.77785 0.105723 standard
2.81201 0.172366 standard
2.84601 0.0865907 standard
2.93219 0.00654212 standard
3.02587 1.0 standard
2.04538 0.0273822 standard
2.06779 0.0898255 standard
2.09071 0.137632 standard
2.11367 0.101922 standard
2.1362 0.0344233 standard
2.55503 0.010791 standard
2.59972 0.0817836 standard
2.61363 0.114201 standard
2.62209 0.113804 standard
2.63408 0.075229 standard
2.64442 0.0588 standard
2.68149 0.009961 standard
2.73233 0.00615212 standard
2.78897 0.0933746 standard
2.81157 0.155056 standard
2.8337 0.0811201 standard
2.89122 0.00513113 standard
3.02587 1.0 standard
2.05699 0.0282326 standard
2.07389 0.0919241 standard
2.09109 0.138166 standard
2.10832 0.100256 standard
2.1253 0.0334714 standard
2.56762 0.012329 standard
2.59482 0.0569642 standard
2.61076 0.107854 standard
2.62451 0.107361 standard
2.64098 0.0513611 standard
2.66799 0.011296 standard
2.75048 0.00638912 standard
2.76786 0.0118151 standard
2.79646 0.079831 standard
2.8099 0.127345 standard
2.8129 0.127214 standard
2.82555 0.07358 standard
2.85495 0.0112701 standard
2.87268 0.00574225 standard
3.02587 1.0 standard
2.06397 0.0292021 standard
2.07749 0.0937455 standard
2.09127 0.138215 standard
2.10505 0.0988034 standard
2.11861 0.032677 standard
2.57515 0.0138412 standard
2.59679 0.051603 standard
2.61048 0.114725 standard
2.6245 0.111269 standard
2.63855 0.0481341 standard
2.66014 0.0127433 standard
2.76125 0.00721103 standard
2.77498 0.0135051 standard
2.79461 0.0610085 standard
2.80787 0.111055 standard
2.81487 0.111295 standard
2.82841 0.0571619 standard
2.84767 0.0130866 standard
2.86172 0.006845 standard
3.02587 1.0 standard
2.06859 0.0294591 standard
2.07987 0.0944513 standard
2.09136 0.138359 standard
2.10286 0.0981296 standard
2.11417 0.032215 standard
2.5801 0.0152145 standard
2.59224 0.0328121 standard
2.59817 0.0490461 standard
2.60983 0.0876499 standard
2.6252 0.086332 standard
2.63698 0.0463989 standard
2.64278 0.0322428 standard
2.65503 0.0143042 standard
2.76828 0.00815801 standard
2.77971 0.0154174 standard
2.79585 0.0544883 standard
2.80671 0.110628 standard
2.81598 0.111722 standard
2.82692 0.0520344 standard
2.84291 0.0150041 standard
2.85449 0.00793912 standard
3.02587 1.0 standard
2.07189 0.0303721 standard
2.08157 0.0955426 standard
2.09143 0.138387 standard
2.10127 0.0970143 standard
2.11095 0.031586 standard
2.58362 0.0160208 standard
2.59383 0.0347034 standard
2.599 0.0473561 standard
2.60882 0.075605 standard
2.61741 0.06613 standard
2.62612 0.0754446 standard
2.63593 0.0452983 standard
2.64108 0.0337983 standard
2.65142 0.0155704 standard
2.77326 0.00919714 standard
2.78305 0.0172211 standard
2.79679 0.0497942 standard
2.80642 0.119923 standard
2.81611 0.118658 standard
2.82589 0.0496966 standard
2.83952 0.0171356 standard
2.8494 0.00904814 standard
3.02587 1.0 standard
2.07326 0.0304526 standard
2.08226 0.0957092 standard
2.09144 0.138916 standard
2.10063 0.0968773 standard
2.10968 0.0312201 standard
2.58499 0.0163561 standard
2.59446 0.0354009 standard
2.59939 0.0467596 standard
2.60849 0.0728043 standard
2.61742 0.072227 standard
2.6264 0.0727661 standard
2.63555 0.0452266 standard
2.64042 0.0346061 standard
2.64995 0.01612 standard
2.77522 0.00970901 standard
2.78432 0.0180521 standard
2.79714 0.0485071 standard
2.80653 0.116342 standard
2.81599 0.114276 standard
2.82554 0.0484533 standard
2.83824 0.0180208 standard
2.84744 0.00956403 standard
3.02587 1.0 standard
2.07437 0.030461 standard
2.08283 0.095701 standard
2.09145 0.138516 standard
2.10008 0.0971771 standard
2.10855 0.0311823 standard
2.58616 0.0167803 standard
2.59504 0.0360988 standard
2.59967 0.0455341 standard
2.60822 0.0708596 standard
2.61742 0.067906 standard
2.62667 0.0707763 standard
2.63528 0.04523 standard
2.63982 0.0354564 standard
2.64878 0.0165805 standard
2.77688 0.0101898 standard
2.78549 0.0189879 standard
2.79741 0.0474901 standard
2.80649 0.106051 standard
2.81605 0.103679 standard
2.82516 0.0474481 standard
2.83707 0.0189569 standard
2.84567 0.0100856 standard
3.02587 1.0 standard
2.07632 0.0307202 standard
2.08381 0.0961214 standard
2.09148 0.138374 standard
2.09916 0.0966638 standard
2.10665 0.0312165 standard
2.58812 0.017575 standard
2.596 0.037363 standard
2.60015 0.0446428 standard
2.60771 0.0682304 standard
2.61564 0.0451063 standard
2.61909 0.0449254 standard
2.62713 0.0676201 standard
2.63468 0.0445831 standard
2.6389 0.0368222 standard
2.64672 0.0174639 standard
2.77974 0.0111541 standard
2.78735 0.0207124 standard
2.79797 0.0458322 standard
2.80581 0.0865056 standard
2.81677 0.0860517 standard
2.8246 0.0460154 standard
2.83521 0.0206705 standard
2.84293 0.0110208 standard
3.02587 1.0 standard
2.0771 0.0308151 standard
2.08423 0.0963505 standard
2.09149 0.138376 standard
2.09876 0.0963848 standard
2.10587 0.0310166 standard
2.589 0.017951 standard
2.59642 0.0377453 standard
2.60034 0.0444034 standard
2.60751 0.0676192 standard
2.61488 0.0410245 standard
2.61986 0.040774 standard
2.62733 0.0662997 standard
2.6345 0.0444364 standard
2.63842 0.0376279 standard
2.64594 0.0177583 standard
2.78089 0.0116032 standard
2.78808 0.0215193 standard
2.79815 0.0452227 standard
2.80553 0.0816753 standard
2.80989 0.0648344 standard
2.81255 0.0647196 standard
2.81699 0.0815393 standard
2.82442 0.045326 standard
2.83443 0.0214906 standard
2.84175 0.0114677 standard
3.02587 1.0 standard
2.07783 0.0308584 standard
2.0846 0.0963688 standard
2.09151 0.13857 standard
2.09838 0.0964541 standard
2.10519 0.0307521 standard
2.58968 0.0182127 standard
2.59679 0.038147 standard
2.60054 0.0442422 standard
2.60731 0.0668008 standard
2.61432 0.0386572 standard
2.62052 0.0384937 standard
2.62753 0.0655442 standard
2.63431 0.0440912 standard
2.63805 0.038115 standard
2.64516 0.0181139 standard
2.7819 0.0120132 standard
2.78877 0.0222965 standard
2.79834 0.0446241 standard
2.80528 0.0782813 standard
2.81129 0.0691458 standard
2.81723 0.0784112 standard
2.82423 0.0447963 standard
2.83374 0.0222791 standard
2.84067 0.0119151 standard
3.02587 1.0 standard
2.08105 0.0309519 standard
2.08622 0.0964378 standard
2.09153 0.138577 standard
2.09685 0.0964375 standard
2.10202 0.0309519 standard
2.59292 0.019818 standard
2.59828 0.0406132 standard
2.60121 0.0430936 standard
2.60341 0.038094 standard
2.60647 0.0622676 standard
2.6118 0.033617 standard
2.62305 0.0336378 standard
2.62832 0.0623122 standard
2.63119 0.0379986 standard
2.63365 0.0429933 standard
2.63651 0.0407916 standard
2.64192 0.01971 standard
2.78632 0.0141608 standard
2.79166 0.0262746 standard
2.799 0.0421439 standard
2.80434 0.0693327 standard
2.80972 0.0451495 standard
2.81274 0.0450492 standard
2.81817 0.0693133 standard
2.82357 0.0423752 standard
2.83084 0.0263142 standard
2.83614 0.0141405 standard
3.02587 1.0 standard
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