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)

2-(2-Chloro-6-fluorobenzylthio)-4,5-dihydro-1H-imidazole hydrobromide

Simulation outputs:

InChI=1S/C10H10ClFN2S.BrH/c11-8-2-1-3-9(12)7(8)6-15-10-13-4-5-14-10;/h1-3H,4-6H2,(H,13,14);1H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03185
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H10ClFN2S.BrH/c11-8-2-1-3-9(12)7(8)6-15-10-13-4-5-14-10;/h1-3H,4-6H2,(H,13,14);1H
Note 1 23,24 missing (Saturated?) 4.6?
Note 2
Additional coupling constants
Spin Coupling constant
17 6.603
18 7.821

Sample description:

Compound Type Concentration
2-(2-Chloro-6-fluorobenzylthio)-4,5-dihydro-1H-imidazole hydrobromide 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

16 17 18 19 20 21 22 23 24
16 7.185 8.49 8.49 0 0 0 0 0 0
17 0 7.4 1.382 0 0 0 0 0 0
18 0 0 7.376 0 0 0 0 0 0
19 0 0 0 3.948 -14.0 5.6 5.6 0 0
20 0 0 0 0 3.948 5.6 5.6 0 0
21 0 0 0 0 0 3.948 -14.0 0 0
22 0 0 0 0 0 0 3.948 0 0
23 0 0 0 0 0 0 0 4.113 13.57
24 0 0 0 0 0 0 0 0 4.112

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.743627 standard
0.0841681 standard
0.176528 standard
0.0966979 standard
0.0610336 standard
0.0664301 standard
0.122702 standard
0.120896 standard
0.111335 standard
0.0630475 standard
0.060074 standard
1.0 standard
0.760533 standard
0.00656413 standard
0.0300941 standard
0.0269521 standard
0.156503 standard
0.210664 standard
0.197326 standard
0.209401 standard
0.177773 standard
0.0803992 standard
0.0298681 standard
0.00868913 standard
1.0 standard
0.754457 standard
0.00425913 standard
0.037011 standard
0.0326764 standard
0.085502 standard
0.222708 standard
0.152111 standard
0.164261 standard
0.056969 standard
0.0531691 standard
0.0370963 standard
0.00502712 standard
1.0 standard
0.752564 standard
0.00378912 standard
0.04338 standard
0.0308973 standard
0.054206 standard
0.0595695 standard
0.051652 standard
0.124372 standard
0.143501 standard
0.101079 standard
0.154933 standard
0.0422475 standard
0.0355481 standard
0.0427882 standard
1.0 standard
0.75169 standard
0.00354412 standard
0.0461564 standard
0.02846 standard
0.0641002 standard
0.0506304 standard
0.04587 standard
0.110764 standard
0.117594 standard
0.112708 standard
0.0932832 standard
0.149629 standard
0.040861 standard
0.045772 standard
0.044116 standard
1.0 standard
0.750879 standard
0.00329712 standard
0.0484847 standard
0.0257203 standard
0.0736053 standard
0.0431953 standard
0.0417074 standard
0.106001 standard
0.058753 standard
0.0988151 standard
0.104137 standard
0.0882897 standard
0.144216 standard
0.0409483 standard
0.0544661 standard
0.0446691 standard
1.0 standard
0.748304 standard
0.00191813 standard
0.0645784 standard
0.141268 standard
0.025625 standard
0.0981628 standard
0.0697131 standard
0.0943951 standard
0.137159 standard
0.09082 standard
0.096464 standard
0.0777829 standard
0.053666 standard
0.054673 standard
0.049069 standard
1.0 standard
0.74693 standard
0.00236513 standard
0.073285 standard
0.161031 standard
0.020032 standard
0.0972977 standard
0.0670188 standard
0.167317 standard
0.148078 standard
0.0580051 standard
1.0 standard
0.745704 standard
0.00276725 standard
0.0783941 standard
0.169547 standard
0.0970928 standard
0.0666393 standard
0.144423 standard
0.14291 standard
0.060529 standard
1.0 standard
0.744812 standard
0.0818151 standard
0.174128 standard
0.0968879 standard
0.0597825 standard
0.0663955 standard
0.125072 standard
0.0762904 standard
0.0736001 standard
0.0826372 standard
0.0878257 standard
0.113289 standard
0.0618237 standard
0.0585782 standard
1.0 standard
0.743701 standard
0.0842191 standard
0.176508 standard
0.0967439 standard
0.0610396 standard
0.066451 standard
0.122745 standard
0.120922 standard
0.11137 standard
0.0630855 standard
0.0600851 standard
1.0 standard
0.742828 standard
0.0864901 standard
0.179189 standard
0.096657 standard
0.061264 standard
0.0660353 standard
0.123393 standard
0.124571 standard
0.112281 standard
0.0647712 standard
0.0622459 standard
1.0 standard
0.74201 standard
0.0871081 standard
0.178963 standard
0.0961099 standard
0.0622902 standard
0.066501 standard
0.123555 standard
0.0877937 standard
0.0890043 standard
0.111669 standard
0.0658388 standard
1.0 standard
0.741444 standard
0.0881311 standard
0.180054 standard
0.095887 standard
0.062216 standard
0.0662171 standard
0.123171 standard
0.0725686 standard
0.0762612 standard
0.112168 standard
0.0646685 standard
0.0620579 standard
1.0 standard
0.740369 standard
0.0893381 standard
0.18092 standard
0.095527 standard
0.0645295 standard
0.0674707 standard
0.12792 standard
0.0668767 standard
0.0681776 standard
0.0691444 standard
0.0668668 standard
0.111617 standard
0.0648502 standard
0.0626864 standard
1.0 standard
0.739879 standard
0.0897421 standard
0.18161 standard
0.095754 standard
0.0679186 standard
0.128992 standard
0.0668714 standard
0.0678408 standard
0.0684942 standard
0.0668921 standard
0.112043 standard
0.0653595 standard
0.0631892 standard
1.0 standard
0.739491 standard
0.090666 standard
0.182303 standard
0.09544 standard
0.0638728 standard
0.0667416 standard
0.126076 standard
0.0650231 standard
0.0659621 standard
0.0680686 standard
0.0667906 standard
0.113716 standard
0.0664444 standard
0.0644251 standard
1.0 standard
0.736183 standard
0.092709 standard
0.184059 standard
0.094615 standard
0.063905 standard
0.0658817 standard
0.125785 standard
0.0650873 standard
0.0649978 standard
0.0688361 standard
0.0686649 standard
0.113871 standard
0.0661145 standard
0.0647061 standard
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