Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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N1-[2-(4-pyridyl)ethyl]-3,4-dichlorobenzamide

Simulation outputs:

InChI=1S/C14H12Cl2N2O/c15-12-2-1-11(9-13(12)16)14(19)18-8-5-10-3-6-17-7-4-10/h1-4,6-7,9H,5,8H2,(H,18,19) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.06241
Temperature 298 K
pH 7.4
InChI InChI=1S/C14H12Cl2N2O/c15-12-2-1-11(9-13(12)16)14(19)18-8-5-10-3-6-17-7-4-10/h1-4,6-7,9H,5,8H2,(H,18,19)
Note 1 large contaminant 3.53,3.64
Note 2 22,23?26,27
Note 3 24,25?28,29

Sample description:

Compound Type Concentration
N1-[2-(4-pyridyl)ethyl]-3,4-dichlorobenzamide Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
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Spin System Matrix

20 21 22 23 24 25 26 27 28 29 30
20 7.499 8.366 0 0 0 0 0 0 0 0 1.748
21 0 7.617 0 0 0 0 0 0 0 0 0
22 0 0 7.369 1.5 0 0 5.237 0 0 0 0
23 0 0 0 7.369 0 0 0 5.237 0 0 0
24 0 0 0 0 2.992 -14.0 0 0 6.798 6.798 0
25 0 0 0 0 0 2.992 0 0 6.798 6.798 0
26 0 0 0 0 0 0 8.411 1.5 0 0 0
27 0 0 0 0 0 0 0 8.411 0 0 0
28 0 0 0 0 0 0 0 0 3.698 -14.0 0
29 0 0 0 0 0 0 0 0 0 3.698 0
30 0 0 0 0 0 0 0 0 0 0 7.771

Spectra

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PPM Amplitude Peak Type
0.505391 standard
1.0 standard
0.521001 standard
0.521001 standard
1.0 standard
0.505392 standard
0.870931 standard
0.876515 standard
0.281749 standard
0.284102 standard
0.355303 standard
0.353549 standard
0.555688 standard
0.441521 standard
0.614737 standard
0.614733 standard
0.870735 standard
0.876294 standard
0.137789 standard
0.156911 standard
0.478705 standard
0.425166 standard
0.425188 standard
0.478359 standard
0.156983 standard
0.137864 standard
0.566401 standard
0.718599 standard
1.0 standard
0.571025 standard
0.665577 standard
0.532862 standard
0.279788 standard
0.744096 standard
0.566299 standard
0.565176 standard
0.744141 standard
0.279827 standard
0.795851 standard
1.0 standard
0.787257 standard
0.976916 standard
0.677967 standard
0.905154 standard
0.780834 standard
0.357794 standard
0.872266 standard
0.59403 standard
0.594042 standard
0.872276 standard
0.356828 standard
0.863516 standard
1.0 standard
0.590129 standard
0.657154 standard
0.892943 standard
0.21556 standard
0.695586 standard
0.653144 standard
0.950317 standard
0.854809 standard
0.390425 standard
0.929054 standard
0.608407 standard
0.609928 standard
0.92808 standard
0.390459 standard
0.893844 standard
1.0 standard
0.578946 standard
0.633233 standard
0.883024 standard
0.234237 standard
0.71043 standard
0.669766 standard
0.975598 standard
0.885462 standard
0.41294 standard
0.962743 standard
0.613203 standard
0.613212 standard
0.962754 standard
0.412954 standard
0.906648 standard
1.0 standard
0.233012 standard
0.210546 standard
0.55758 standard
0.604904 standard
0.863677 standard
0.247967 standard
0.710532 standard
0.667805 standard
0.9833 standard
0.900348 standard
0.469378 standard
1.00001 standard
0.564759 standard
0.564762 standard
1.00001 standard
0.46938 standard
0.891544 standard
0.903957 standard
0.226088 standard
0.233001 standard
0.429916 standard
0.446093 standard
0.683275 standard
0.348916 standard
0.656066 standard
0.634122 standard
0.903466 standard
0.888188 standard
0.482775 standard
1.00006 standard
0.546887 standard
0.546889 standard
1.00006 standard
0.482777 standard
0.882637 standard
0.883896 standard
0.251726 standard
0.254515 standard
0.393493 standard
0.395583 standard
0.618353 standard
0.391971 standard
0.630803 standard
0.627045 standard
0.882936 standard
0.881883 standard
0.490579 standard
1.0 standard
0.53744 standard
0.537376 standard
0.998134 standard
0.488877 standard
0.876108 standard
0.876194 standard
0.26524 standard
0.26721 standard
0.372979 standard
0.37192 standard
0.586116 standard
0.41567 standard
0.621822 standard
0.621805 standard
0.875904 standard
0.879254 standard
0.504184 standard
1.00058 standard
0.522926 standard
0.522926 standard
1.00058 standard
0.504185 standard
0.872495 standard
0.877107 standard
0.275264 standard
0.277515 standard
0.362718 standard
0.361204 standard
0.568642 standard
0.431426 standard
0.619086 standard
0.619382 standard
0.872215 standard
0.876783 standard
0.505392 standard
1.0 standard
0.521001 standard
0.521002 standard
1.0 standard
0.505392 standard
0.870933 standard
0.876518 standard
0.28175 standard
0.284103 standard
0.355305 standard
0.353551 standard
0.555688 standard
0.44152 standard
0.61474 standard
0.614736 standard
0.870738 standard
0.876297 standard
0.513664 standard
1.00116 standard
0.513663 standard
0.511923 standard
0.99775 standard
0.513892 standard
0.878281 standard
0.872329 standard
0.285984 standard
0.28844 standard
0.348897 standard
0.346955 standard
0.546645 standard
0.449538 standard
0.615291 standard
0.61587 standard
0.871484 standard
0.871484 standard
0.511677 standard
1.00132 standard
0.513915 standard
0.513901 standard
1.00121 standard
0.513457 standard
0.871494 standard
0.871507 standard
0.285299 standard
0.287945 standard
0.348696 standard
0.346707 standard
0.543526 standard
0.452816 standard
0.614172 standard
0.614171 standard
0.871331 standard
0.878442 standard
0.513638 standard
1.00126 standard
0.513636 standard
0.514147 standard
1.0015 standard
0.513668 standard
0.871981 standard
0.879626 standard
0.289313 standard
0.291927 standard
0.344781 standard
0.342634 standard
0.540866 standard
0.455753 standard
0.619042 standard
0.61904 standard
0.872246 standard
0.872245 standard
0.514107 standard
1.00189 standard
0.514106 standard
0.514106 standard
1.00189 standard
0.514107 standard
0.876685 standard
0.868484 standard
0.29529 standard
0.297866 standard
0.339632 standard
0.337335 standard
0.536462 standard
0.460671 standard
0.614921 standard
0.614919 standard
0.876592 standard
0.876592 standard
0.514215 standard
1.0021 standard
0.514214 standard
0.514214 standard
1.0021 standard
0.514215 standard
0.879922 standard
0.880827 standard
0.29655 standard
0.299097 standard
0.344218 standard
0.342026 standard
0.534701 standard
0.462847 standard
0.626138 standard
0.626137 standard
0.871286 standard
0.871286 standard
0.515483 standard
1.00218 standard
0.513955 standard
0.515502 standard
1.00232 standard
0.515502 standard
0.875363 standard
0.875369 standard
0.298525 standard
0.300996 standard
0.337519 standard
0.335193 standard
0.533097 standard
0.464775 standard
0.61548 standard
0.615479 standard
0.876779 standard
0.875831 standard
0.51282 standard
1.0 standard
0.511111 standard
0.510731 standard
0.995809 standard
0.513212 standard
0.864769 standard
0.866103 standard
0.295039 standard
0.297872 standard
0.338204 standard
0.335959 standard
0.522975 standard
0.470649 standard
0.610214 standard
0.610213 standard
0.877183 standard
0.877183 standard
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