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)

N-benzyl-N'-methyl-N-(pyridin-3-ylmethyl)thiourea

Simulation outputs:

InChI=1S/C15H17N3S/c1-16-15(19)18(11-13-6-3-2-4-7-13)12-14-8-5-9-17-10-14/h2-10H,11-12H2,1H3,(H,16,19) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.25440
Temperature 298 K
pH 7.4
InChI InChI=1S/C15H17N3S/c1-16-15(19)18(11-13-6-3-2-4-7-13)12-14-8-5-9-17-10-14/h2-10H,11-12H2,1H3,(H,16,19)
Note 1 contaminant 3.53,3.64
Note 2 34,35?32,33 (one pair is missing)
Note 3 29?30

Sample description:

Compound Type Concentration
N-benzyl-N'-methyl-N-(pyridin-3-ylmethyl)thiourea 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

20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35
20 3.021 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0
21 0 3.021 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0
22 0 0 3.021 0 0 0 0 0 0 0 0 0 0 0 0 0
23 0 0 0 7.33 8.882 8.882 0 1.902 1.902 0 0 0 0 0 0 0
24 0 0 0 0 7.388 1.5 0 7.868 0 0 0 0 0 0 0 0
25 0 0 0 0 0 7.388 0 0 7.868 0 0 0 0 0 0 0
26 0 0 0 0 0 0 7.414 0 0 8.796 5.376 0 0 0 0 0
27 0 0 0 0 0 0 0 7.215 1.5 0 0 0 0 0 0 0
28 0 0 0 0 0 0 0 0 7.215 0 0 0 0 0 0 0
29 0 0 0 0 0 0 0 0 0 7.72 1.477 1.477 0 0 0 0
30 0 0 0 0 0 0 0 0 0 0 8.419 0 0 0 0 0
31 0 0 0 0 0 0 0 0 0 0 0 8.354 0 0 0 0
32 0 0 0 0 0 0 0 0 0 0 0 0 5.074 -14.0 0 0
33 0 0 0 0 0 0 0 0 0 0 0 0 0 5.074 0 0
34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.738 10.13
35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.734

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.643459 standard
0.666683 standard
0.186626 standard
0.185982 standard
0.198085 standard
0.0321336 standard
0.0232924 standard
0.0330762 standard
0.0978385 standard
0.0395174 standard
0.057801 standard
0.0832357 standard
0.0495081 standard
0.181691 standard
0.226769 standard
0.164303 standard
0.0980832 standard
0.100782 standard
0.0930553 standard
0.116926 standard
0.106251 standard
0.222605 standard
0.222617 standard
0.116309 standard
0.118841 standard
0.118794 standard
0.116237 standard
1.0 standard
0.670602 standard
0.670662 standard
0.0567321 standard
0.906635 standard
0.287809 standard
0.218497 standard
0.181816 standard
0.0538761 standard
0.362596 standard
0.12547 standard
0.105107 standard
1.0 standard
0.668278 standard
0.668375 standard
0.0763761 standard
0.180353 standard
0.455818 standard
0.55675 standard
0.220276 standard
0.171779 standard
0.160693 standard
0.06729 standard
0.344734 standard
0.119821 standard
0.109781 standard
1.0 standard
0.667062 standard
0.667145 standard
0.063504 standard
0.100468 standard
0.176313 standard
0.257456 standard
0.242115 standard
0.424054 standard
0.354723 standard
0.239039 standard
0.149151 standard
0.149038 standard
0.0765531 standard
0.249174 standard
0.271634 standard
0.118687 standard
0.112171 standard
1.0 standard
0.667177 standard
0.667403 standard
0.0715412 standard
0.108411 standard
0.181867 standard
0.234496 standard
0.400994 standard
0.353885 standard
0.204421 standard
0.229979 standard
0.142394 standard
0.145198 standard
0.0801192 standard
0.241491 standard
0.252751 standard
0.171993 standard
0.143362 standard
0.118546 standard
0.113027 standard
1.0 standard
0.667054 standard
0.667331 standard
0.0773101 standard
0.113616 standard
0.183525 standard
0.228812 standard
0.177932 standard
0.400782 standard
0.213756 standard
0.207939 standard
0.137051 standard
0.142187 standard
0.0830425 standard
0.237203 standard
0.243505 standard
0.151189 standard
0.138225 standard
0.118339 standard
0.113429 standard
1.0 standard
0.66535 standard
0.666819 standard
0.114433 standard
0.150448 standard
0.181204 standard
0.214745 standard
0.0270559 standard
0.0255452 standard
0.0824509 standard
0.162611 standard
0.326153 standard
0.206381 standard
0.142255 standard
0.127391 standard
0.127247 standard
0.0969099 standard
0.2264 standard
0.226805 standard
0.119958 standard
0.121929 standard
0.119385 standard
0.116499 standard
1.0 standard
0.663833 standard
0.666735 standard
0.174101 standard
0.1807 standard
0.207847 standard
0.00617225 standard
0.0143934 standard
0.0221856 standard
0.0197785 standard
0.0218471 standard
0.0913588 standard
0.0897154 standard
0.130858 standard
0.222997 standard
0.277869 standard
0.117471 standard
0.14319 standard
0.101806 standard
0.121508 standard
0.102037 standard
0.223772 standard
0.223879 standard
0.11758 standard
0.11997 standard
0.119591 standard
0.11698 standard
1.0 standard
0.660283 standard
0.666704 standard
0.183774 standard
0.180308 standard
0.200636 standard
0.0259701 standard
0.0204087 standard
0.0262819 standard
0.0961384 standard
0.0395214 standard
0.072228 standard
0.102536 standard
0.0603056 standard
0.199441 standard
0.224086 standard
0.172867 standard
0.149256 standard
0.121306 standard
0.0968925 standard
0.118832 standard
0.104064 standard
0.224425 standard
0.224466 standard
0.116218 standard
0.118746 standard
0.119708 standard
0.117235 standard
1.0 standard
0.653946 standard
0.666691 standard
0.186967 standard
0.183551 standard
0.198913 standard
0.0294043 standard
0.0218584 standard
0.029892 standard
0.0978619 standard
0.038338 standard
0.0633275 standard
0.0908391 standard
0.0534475 standard
0.189346 standard
0.225673 standard
0.111583 standard
0.126557 standard
0.104321 standard
0.0945704 standard
0.117923 standard
0.105431 standard
0.22296 standard
0.222981 standard
0.116502 standard
0.118949 standard
0.118867 standard
0.116377 standard
1.0 standard
0.643459 standard
0.666684 standard
0.186627 standard
0.185984 standard
0.198087 standard
0.0321336 standard
0.0232924 standard
0.0330762 standard
0.0978385 standard
0.0395174 standard
0.057802 standard
0.0832367 standard
0.0495091 standard
0.181693 standard
0.226771 standard
0.164303 standard
0.0980841 standard
0.100783 standard
0.0930554 standard
0.116927 standard
0.106252 standard
0.222606 standard
0.222618 standard
0.11631 standard
0.118842 standard
0.118795 standard
0.116238 standard
1.0 standard
0.627413 standard
0.666679 standard
0.188729 standard
0.18722 standard
0.197444 standard
0.0217778 standard
0.0341483 standard
0.0242972 standard
0.0986084 standard
0.053711 standard
0.0781457 standard
0.176481 standard
0.228823 standard
0.111118 standard
0.122256 standard
0.0942072 standard
0.0987392 standard
0.0920472 standard
0.115289 standard
0.106704 standard
0.224064 standard
0.224072 standard
0.117014 standard
0.119389 standard
0.117432 standard
0.114767 standard
1.0 standard
0.0129974 standard
0.622107 standard
0.0129984 standard
0.666678 standard
0.191531 standard
0.190636 standard
0.197404 standard
0.0354027 standard
0.0255904 standard
0.0986209 standard
0.0526115 standard
0.0766371 standard
0.176163 standard
0.227224 standard
0.103533 standard
0.100311 standard
0.0941172 standard
0.0987253 standard
0.0919896 standard
0.115621 standard
0.107548 standard
0.223202 standard
0.223208 standard
0.116576 standard
0.119129 standard
0.119105 standard
0.116539 standard
1.0 standard
0.013747 standard
0.616275 standard
0.013792 standard
0.666373 standard
0.169889 standard
0.189864 standard
0.191429 standard
0.198838 standard
0.0363967 standard
0.0259763 standard
0.099851 standard
0.0511719 standard
0.0749162 standard
0.172304 standard
0.227776 standard
0.104894 standard
0.0933771 standard
0.0936744 standard
0.0983057 standard
0.0916997 standard
0.115864 standard
0.107313 standard
0.222004 standard
0.222009 standard
0.115893 standard
0.11851 standard
0.120812 standard
0.118498 standard
1.0 standard
0.0156319 standard
0.590011 standard
0.0155317 standard
0.66664 standard
0.173538 standard
0.191816 standard
0.190889 standard
0.194888 standard
0.0379886 standard
0.0271291 standard
0.10013 standard
0.0484366 standard
0.0722089 standard
0.170287 standard
0.227922 standard
0.106831 standard
0.0893503 standard
0.0933525 standard
0.0978087 standard
0.0913258 standard
0.115437 standard
0.108653 standard
0.221621 standard
0.221624 standard
0.118531 standard
0.120794 standard
0.118177 standard
0.115606 standard
1.0 standard
0.016595 standard
0.58231 standard
0.0164892 standard
0.666657 standard
0.173416 standard
0.191706 standard
0.189862 standard
0.195377 standard
0.038546 standard
0.0274051 standard
0.100734 standard
0.0481083 standard
0.0712183 standard
0.170657 standard
0.227607 standard
0.108826 standard
0.0885015 standard
0.0932075 standard
0.0974437 standard
0.0910046 standard
0.115508 standard
0.107898 standard
0.221969 standard
0.221972 standard
0.115876 standard
0.11847 standard
0.118458 standard
0.115858 standard
1.0 standard
0.0174989 standard
0.55609 standard
0.0174995 standard
0.666673 standard
0.17559 standard
0.192142 standard
0.191995 standard
0.19645 standard
0.024779 standard
0.0392289 standard
0.0280302 standard
0.10076 standard
0.0467796 standard
0.0702896 standard
0.168865 standard
0.229842 standard
0.110723 standard
0.0883551 standard
0.0932465 standard
0.0968596 standard
0.0906816 standard
0.114164 standard
0.108915 standard
0.22314 standard
0.223143 standard
0.116506 standard
0.119027 standard
0.119017 standard
0.116492 standard
1.0 standard
0.0235962 standard
0.448613 standard
0.448614 standard
0.0239651 standard
0.666749 standard
0.181115 standard
0.191975 standard
0.193907 standard
0.194586 standard
0.0423795 standard
0.029369 standard
0.10182 standard
0.0442626 standard
0.0654943 standard
0.166451 standard
0.228799 standard
0.117495 standard
0.0882503 standard
0.0943148 standard
0.095032 standard
0.0884972 standard
0.112277 standard
0.111096 standard
0.227372 standard
0.227373 standard
0.118753 standard
0.121066 standard
0.117365 standard
0.114532 standard
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