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-Benzyl-2-(methylthio)-4,5-dihydro-1H-imidazole hydroiodide

Simulation outputs:

InChI=1S/C11H14N2S.HI/c1-14-11-12-7-8-13(11)9-10-5-3-2-4-6-10;/h2-6H,7-9H2,1H3;1H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.18035
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H14N2S.HI/c1-14-11-12-7-8-13(11)9-10-5-3-2-4-6-10;/h2-6H,7-9H2,1H3;1H
Note 1 27,28 missing (saturated?)

Sample description:

Compound Type Concentration
1-Benzyl-2-(methylthio)-4,5-dihydro-1H-imidazole hydroiodide 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 24 25 26 27 28
15 2.689 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0 0
16 0 2.689 -14.0 0 0 0 0 0 0 0 0 0 0 0
17 0 0 2.689 0 0 0 0 0 0 0 0 0 0 0
18 0 0 0 7.434 7.208 7.208 1.588 1.588 0 0 0 0 0 0
19 0 0 0 0 7.465 1.5 7.826 0 0 0 0 0 0 0
20 0 0 0 0 0 7.465 0 7.826 0 0 0 0 0 0
21 0 0 0 0 0 0 7.393 1.5 0 0 0 0 0 0
22 0 0 0 0 0 0 0 7.393 0 0 0 0 0 0
23 0 0 0 0 0 0 0 0 3.884 -14.0 5.8 5.8 0 0
24 0 0 0 0 0 0 0 0 0 3.884 5.8 5.8 0 0
25 0 0 0 0 0 0 0 0 0 0 3.884 -14.0 0 0
26 0 0 0 0 0 0 0 0 0 0 0 3.884 0 0
27 0 0 0 0 0 0 0 0 0 0 0 0 4.532 10.13
28 0 0 0 0 0 0 0 0 0 0 0 0 0 4.534

Spectra

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

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PPM Amplitude Peak Type
0.74987 standard
1.0 standard
0.497315 standard
0.135137 standard
0.167294 standard
0.0235587 standard
0.0208118 standard
0.0242489 standard
0.0776077 standard
0.0381178 standard
0.0644187 standard
0.0834808 standard
0.165341 standard
0.153721 standard
0.0493102 standard
0.699732 standard
0.932948 standard
0.473262 standard
1.0 standard
0.749889 standard
1.0 standard
0.506964 standard
0.93994 standard
0.749166 standard
1.0 standard
0.505932 standard
0.0361571 standard
0.791738 standard
0.749566 standard
1.0 standard
0.504463 standard
0.0397471 standard
0.710639 standard
0.749526 standard
1.0 standard
0.502924 standard
0.0434031 standard
0.628655 standard
0.749602 standard
1.0 standard
0.501607 standard
0.0581722 standard
0.0770284 standard
0.132098 standard
0.218058 standard
0.173285 standard
0.303135 standard
0.095378 standard
0.0934382 standard
0.014393 standard
0.748911 standard
1.0 standard
0.500706 standard
0.0996357 standard
0.146652 standard
0.202433 standard
0.0991234 standard
0.280477 standard
0.113544 standard
0.0325249 standard
0.0215411 standard
0.749269 standard
1.0 standard
0.499005 standard
0.118002 standard
0.150154 standard
0.181044 standard
0.0294346 standard
0.0801377 standard
0.219607 standard
0.127787 standard
0.0379401 standard
0.749595 standard
1.0 standard
0.49795 standard
0.129434 standard
0.171624 standard
0.0187613 standard
0.0236555 standard
0.0252871 standard
0.0773486 standard
0.0749362 standard
0.100519 standard
0.17901 standard
0.141606 standard
0.043518 standard
0.749718 standard
1.0 standard
0.497272 standard
0.135126 standard
0.167281 standard
0.0235567 standard
0.0208108 standard
0.0242469 standard
0.0776009 standard
0.0381158 standard
0.0644144 standard
0.0834748 standard
0.165329 standard
0.153708 standard
0.0493062 standard
0.749476 standard
1.0 standard
0.495796 standard
0.139428 standard
0.16588 standard
0.0240879 standard
0.0203934 standard
0.0263745 standard
0.0791229 standard
0.0355995 standard
0.0588554 standard
0.076331 standard
0.158067 standard
0.161842 standard
0.0551045 standard
0.748723 standard
1.0 standard
0.494734 standard
0.140157 standard
0.165446 standard
0.0246902 standard
0.0205353 standard
0.0272686 standard
0.0792114 standard
0.0358048 standard
0.055601 standard
0.0732897 standard
0.152168 standard
0.167519 standard
0.0582851 standard
0.750106 standard
1.0 standard
0.494119 standard
0.142638 standard
0.166615 standard
0.0254751 standard
0.0207274 standard
0.0788419 standard
0.0541881 standard
0.0712265 standard
0.149386 standard
0.170291 standard
0.0612775 standard
0.749295 standard
1.0 standard
0.487192 standard
0.143585 standard
0.16599 standard
0.0266641 standard
0.021303 standard
0.0798329 standard
0.0677066 standard
0.146869 standard
0.177207 standard
0.0649931 standard
0.749102 standard
1.0 standard
0.485763 standard
0.144951 standard
0.162949 standard
0.027426 standard
0.0216606 standard
0.0800539 standard
0.0662174 standard
0.147279 standard
0.177747 standard
0.067837 standard
0.749566 standard
1.0 standard
0.00858683 standard
0.474141 standard
0.00858683 standard
0.14526 standard
0.164246 standard
0.0277123 standard
0.0219312 standard
0.0798154 standard
0.0644446 standard
0.143042 standard
0.179537 standard
0.069668 standard
0.750189 standard
1.0 standard
0.0109245 standard
0.457668 standard
0.0109245 standard
0.135366 standard
0.148049 standard
0.160379 standard
0.158931 standard
0.0305011 standard
0.0807616 standard
0.0593542 standard
0.137398 standard
0.191148 standard
0.078365 standard
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