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)

3-Chloro-4-fluorophenol

Simulation outputs:

InChI=1S/C6H4ClFO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03559
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H4ClFO/c7-5-3-4(9)1-2-6(5)8/h1-3,9H
Note 1 None
Additional coupling constants
Spin Coupling constant
10 4.044
11 9.066
12 6.509

Sample description:

Compound Type Concentration
3-Chloro-4-fluorophenol 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

10 11 12
10 6.794 9.633 2.936
11 0 7.124 0
12 0 0 6.992

Spectra

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

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PPM Amplitude Peak Type
6.77956 0.301885 standard
6.7853 0.453037 standard
6.79121 0.35856 standard
6.79557 0.365246 standard
6.80119 0.477011 standard
6.80716 0.336562 standard
6.98459 0.625751 standard
6.98936 0.643779 standard
6.99539 0.655223 standard
7.00017 0.608898 standard
7.10896 0.563573 standard
7.12453 1.00009 standard
7.14013 0.533687 standard
-0.993111 0.00576013 standard
6.41462 0.0147501 standard
6.54882 0.0862763 standard
6.61885 0.174076 standard
6.64106 0.170645 standard
6.71798 0.186558 standard
6.79188 0.314431 standard
6.88502 0.76662 standard
6.94224 1.0 standard
7.0416 0.573368 standard
7.10962 0.53046 standard
7.16041 0.624084 standard
7.26475 0.0414311 standard
7.39575 0.198504 standard
-0.973373 0.00189412 standard
6.55368 0.0151591 standard
6.63669 0.151197 standard
6.68628 0.287363 standard
6.75163 0.279547 standard
6.798 0.370811 standard
6.84349 0.519187 standard
6.91555 1.0 standard
6.96591 0.821117 standard
6.98755 0.878169 standard
7.02556 0.863576 standard
7.07236 0.602673 standard
7.14169 0.918131 standard
7.20791 0.0531791 standard
7.29797 0.356907 standard
6.62152 0.0118581 standard
6.67889 0.146414 standard
6.71728 0.261757 standard
6.76569 0.24026 standard
6.79999 0.290719 standard
6.8357 0.394636 standard
6.88406 0.366988 standard
6.93586 0.56729 standard
6.97062 0.506281 standard
7.01779 1.00001 standard
7.05105 0.575429 standard
7.13421 0.766397 standard
7.25154 0.328068 standard
6.64354 0.0161281 standard
6.69267 0.202305 standard
6.72712 0.35316 standard
6.76991 0.318249 standard
6.80015 0.374264 standard
6.8325 0.506144 standard
6.87504 0.443066 standard
6.94209 0.704526 standard
6.97298 0.645593 standard
7.01713 0.931338 standard
7.02832 0.981245 standard
7.13215 1.00001 standard
7.23645 0.442254 standard
6.6608 0.0143311 standard
6.70351 0.180567 standard
6.73473 0.309015 standard
6.77308 0.274381 standard
6.80019 0.316149 standard
6.82972 0.426026 standard
6.86776 0.3606 standard
6.94694 0.587641 standard
6.97487 0.545257 standard
7.01197 0.657594 standard
7.03891 1.00001 standard
7.13065 0.851995 standard
7.22453 0.385004 standard
6.75036 0.26207 standard
6.76652 0.409764 standard
6.78515 0.34157 standard
6.7985 0.364055 standard
6.81425 0.479719 standard
6.83277 0.365589 standard
6.96923 0.652372 standard
6.98349 0.643031 standard
7.00157 0.678539 standard
7.01597 0.604916 standard
7.07939 0.595677 standard
7.12592 1.00001 standard
7.1728 0.501606 standard
6.76516 0.281145 standard
6.77625 0.430133 standard
6.78841 0.349403 standard
6.79725 0.364319 standard
6.80792 0.473046 standard
6.82016 0.350946 standard
6.97686 0.63796 standard
6.98643 0.64232 standard
6.99843 0.665648 standard
7.00807 0.604661 standard
7.09398 0.577412 standard
7.12504 1.0 standard
7.15627 0.516863 standard
6.77246 0.292302 standard
6.78081 0.438496 standard
6.78985 0.354367 standard
6.7965 0.366116 standard
6.80448 0.468527 standard
6.81366 0.345497 standard
6.98073 0.63336 standard
6.98787 0.64426 standard
6.99691 0.661759 standard
7.0041 0.607972 standard
7.10142 0.571344 standard
7.12475 1.0 standard
7.14818 0.526269 standard
6.77673 0.296995 standard
6.78341 0.439559 standard
6.7906 0.353735 standard
6.79601 0.362695 standard
6.80253 0.468193 standard
6.8098 0.338726 standard
6.98303 0.625245 standard
6.98877 0.640625 standard
6.99598 0.654352 standard
7.00174 0.605137 standard
7.10597 0.563786 standard
7.12462 1.00011 standard
7.14333 0.528043 standard
6.77956 0.301873 standard
6.7853 0.45301 standard
6.79121 0.358549 standard
6.79557 0.365235 standard
6.80119 0.476984 standard
6.80716 0.33655 standard
6.98459 0.625726 standard
6.98936 0.643752 standard
6.99539 0.655196 standard
7.00017 0.608874 standard
7.10896 0.56355 standard
7.12453 1.00009 standard
7.14013 0.533663 standard
6.78162 0.306987 standard
6.7866 0.447335 standard
6.79151 0.359281 standard
6.79536 0.365496 standard
6.80003 0.468118 standard
6.8052 0.336813 standard
6.98565 0.624291 standard
6.98975 0.645405 standard
6.99491 0.655154 standard
6.99901 0.611831 standard
7.11113 0.562981 standard
7.12448 1.00037 standard
7.13786 0.537315 standard
6.7824 0.305306 standard
6.7871 0.451503 standard
6.79171 0.35271 standard
6.79525 0.361364 standard
6.79957 0.459103 standard
6.80442 0.331676 standard
6.98606 0.609345 standard
6.98996 0.63761 standard
6.9947 0.642259 standard
6.9986 0.604408 standard
7.11206 0.554456 standard
7.12449 1.00057 standard
7.13694 0.53089 standard
6.78316 0.316574 standard
6.7876 0.460635 standard
6.79184 0.36678 standard
6.79511 0.375635 standard
6.79934 0.477985 standard
6.80375 0.33789 standard
6.98653 0.62724 standard
6.99014 0.660408 standard
6.99463 0.660418 standard
6.99824 0.627264 standard
7.11274 0.565718 standard
7.12444 1.00006 standard
7.13616 0.543065 standard
6.78433 0.314113 standard
6.78826 0.458067 standard
6.79205 0.362244 standard
6.79499 0.370087 standard
6.79877 0.473405 standard
6.80269 0.332807 standard
6.98717 0.622311 standard
6.99029 0.653307 standard
6.99438 0.653314 standard
6.99749 0.622328 standard
7.11406 0.558439 standard
7.12444 1.00004 standard
7.13484 0.538533 standard
6.78484 0.312658 standard
6.78859 0.451268 standard
6.79213 0.36028 standard
6.79491 0.36777 standard
6.79844 0.465532 standard
6.80218 0.330361 standard
6.98736 0.611203 standard
6.99049 0.645489 standard
6.99418 0.645495 standard
6.99731 0.611218 standard
7.11462 0.553684 standard
7.12444 1.00003 standard
7.13428 0.534976 standard
6.78524 0.313324 standard
6.78876 0.461772 standard
6.79223 0.362052 standard
6.79481 0.36878 standard
6.79827 0.475676 standard
6.80178 0.329922 standard
6.98763 0.614342 standard
6.99056 0.647861 standard
6.99411 0.647865 standard
6.99704 0.614355 standard
7.11506 0.555232 standard
7.12439 1.0012 standard
7.13374 0.537396 standard
6.78719 0.319719 standard
6.78989 0.468112 standard
6.79255 0.366364 standard
6.79459 0.371794 standard
6.79724 0.478939 standard
6.79993 0.332717 standard
6.98877 0.626295 standard
6.99091 0.657011 standard
6.99375 0.657013 standard
6.99589 0.6263 standard
7.11719 0.560892 standard
7.12439 1.00206 standard
7.1316 0.546986 standard
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