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-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]amine

Simulation outputs:

InChI=1S/C10H13N3/c1-11-7-10-12-8-5-3-4-6-9(8)13(10)2/h3-6,11H,7H2,1-2H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.04776
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H13N3/c1-11-7-10-12-8-5-3-4-6-9(8)13(10)2/h3-6,11H,7H2,1-2H3
Note 1 22?23
Note 2 21?20
Note 3 14,15,16?17,18,19
Note 4 24,25? (overlap with buffer?)

Sample description:

Compound Type Concentration
N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]amine 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

14 15 16 17 18 19 20 21 22 23 24 25
14 2.777 -14.0 -14.0 0 0 0 0 0 0 0 0 0
15 0 2.777 -14.0 0 0 0 0 0 0 0 0 0
16 0 0 2.777 0 0 0 0 0 0 0 0 0
17 0 0 0 3.853 -14.0 -14.0 0 0 0 0 0 0
18 0 0 0 0 3.853 -14.0 0 0 0 0 0 0
19 0 0 0 0 0 3.853 0 0 0 0 0 0
20 0 0 0 0 0 0 7.393 8.517 8.517 1.564 0 0
21 0 0 0 0 0 0 0 7.446 1.505 8.517 0 0
22 0 0 0 0 0 0 0 0 7.617 0 0 0
23 0 0 0 0 0 0 0 0 0 7.747 0 0
24 0 0 0 0 0 0 0 0 0 0 3.694 -14.0
25 0 0 0 0 0 0 0 0 0 0 0 3.694

Spectra

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

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PPM Amplitude Peak Type
0.999586 standard
0.666856 standard
1.0 standard
0.0402361 standard
0.042068 standard
0.104177 standard
0.105518 standard
0.076317 standard
0.0739847 standard
0.0671746 standard
0.0708183 standard
0.108347 standard
0.108292 standard
0.0479977 standard
0.0457371 standard
0.115225 standard
0.114958 standard
0.104961 standard
0.103474 standard
0.113801 standard
0.114129 standard
0.103913 standard
0.103395 standard
0.984257 standard
0.68005 standard
1.0 standard
0.0124661 standard
0.0600821 standard
0.146069 standard
0.392818 standard
0.222331 standard
0.0926601 standard
0.0361251 standard
0.993504 standard
0.672637 standard
1.0 standard
0.0139501 standard
0.085746 standard
0.167242 standard
0.255936 standard
0.227232 standard
0.120745 standard
0.161315 standard
0.110249 standard
0.0860662 standard
0.0517902 standard
0.996617 standard
0.671041 standard
1.0 standard
0.0158082 standard
0.097794 standard
0.0857686 standard
0.184072 standard
0.189304 standard
0.194869 standard
0.165553 standard
0.100735 standard
0.178136 standard
0.0850221 standard
0.0739165 standard
0.0573651 standard
0.0620411 standard
0.996563 standard
0.670205 standard
1.0 standard
0.00915912 standard
0.0160891 standard
0.100818 standard
0.0917241 standard
0.188808 standard
0.183324 standard
0.170121 standard
0.0694415 standard
0.155201 standard
0.0753994 standard
0.0898434 standard
0.068377 standard
0.146328 standard
0.0835632 standard
0.0710295 standard
0.065244 standard
0.0581913 standard
0.0660292 standard
0.996914 standard
0.668677 standard
1.0 standard
0.0101851 standard
0.017664 standard
0.107521 standard
0.191425 standard
0.186879 standard
0.15543 standard
0.0593131 standard
0.1432 standard
0.0750503 standard
0.0777182 standard
0.0768042 standard
0.0615701 standard
0.0790711 standard
0.132607 standard
0.0819161 standard
0.0697695 standard
0.061338 standard
0.058989 standard
0.0691253 standard
0.99908 standard
0.667291 standard
1.0 standard
0.019807 standard
0.0258567 standard
0.0810781 standard
0.091225 standard
0.0948219 standard
0.163983 standard
0.123101 standard
0.102853 standard
0.105833 standard
0.0385704 standard
0.027425 standard
0.00516413 standard
0.00976504 standard
0.119415 standard
0.0961194 standard
0.07635 standard
0.080595 standard
0.00788525 standard
0.00966737 standard
0.113962 standard
0.0951536 standard
0.0807116 standard
0.0852464 standard
0.00529612 standard
0.99824 standard
0.666715 standard
1.0 standard
0.0276788 standard
0.0315034 standard
0.0883615 standard
0.0958747 standard
0.109402 standard
0.152045 standard
0.104849 standard
0.101001 standard
0.100916 standard
0.0412586 standard
0.0352363 standard
0.00364938 standard
0.117143 standard
0.109163 standard
0.0923572 standard
0.0907312 standard
0.00357625 standard
0.111692 standard
0.107134 standard
0.0945967 standard
0.0938608 standard
0.999717 standard
0.667486 standard
1.0 standard
0.0333642 standard
0.0361652 standard
0.0961973 standard
0.10034 standard
0.0874086 standard
0.0855319 standard
0.0727979 standard
0.0796354 standard
0.10399 standard
0.104107 standard
0.0441933 standard
0.0402591 standard
0.116978 standard
0.113384 standard
0.0989406 standard
0.0966492 standard
0.112469 standard
0.111509 standard
0.0995765 standard
0.098831 standard
1.0 standard
0.667466 standard
0.999251 standard
0.0374015 standard
0.039593 standard
0.10173 standard
0.103558 standard
0.0801863 standard
0.0773044 standard
0.0690012 standard
0.0745202 standard
0.106158 standard
0.106755 standard
0.0459717 standard
0.0429999 standard
0.117676 standard
0.115587 standard
0.102467 standard
0.100511 standard
0.113008 standard
0.112878 standard
0.101716 standard
0.101397 standard
0.999487 standard
0.667019 standard
1.0 standard
0.0402371 standard
0.042069 standard
0.10418 standard
0.105521 standard
0.076319 standard
0.0739869 standard
0.0671776 standard
0.0708213 standard
0.108351 standard
0.108295 standard
0.0479988 standard
0.0457391 standard
0.115229 standard
0.114961 standard
0.104964 standard
0.103478 standard
0.113804 standard
0.114131 standard
0.103916 standard
0.103398 standard
1.0 standard
0.666462 standard
0.999795 standard
0.0420649 standard
0.0436619 standard
0.106492 standard
0.107453 standard
0.0735751 standard
0.0717061 standard
0.0671743 standard
0.0694207 standard
0.109411 standard
0.108698 standard
0.048985 standard
0.0470958 standard
0.116413 standard
0.117529 standard
0.106265 standard
0.10496 standard
0.112822 standard
0.113279 standard
0.105703 standard
0.105221 standard
1.0 standard
0.667772 standard
0.999849 standard
0.04318 standard
0.0446506 standard
0.107708 standard
0.108596 standard
0.0727508 standard
0.0710588 standard
0.0670041 standard
0.0689927 standard
0.10913 standard
0.108738 standard
0.049818 standard
0.0481117 standard
0.117043 standard
0.118071 standard
0.107437 standard
0.10625 standard
0.11336 standard
0.113848 standard
0.106066 standard
0.105445 standard
1.0 standard
0.666146 standard
0.998304 standard
0.0443606 standard
0.0456899 standard
0.106434 standard
0.106965 standard
0.0711773 standard
0.069536 standard
0.0658534 standard
0.0677158 standard
0.110318 standard
0.109997 standard
0.049903 standard
0.0482739 standard
0.116999 standard
0.117812 standard
0.106935 standard
0.105783 standard
0.11325 standard
0.113624 standard
0.106312 standard
0.105816 standard
0.999645 standard
0.66656 standard
1.0 standard
0.045403 standard
0.0466392 standard
0.108422 standard
0.108817 standard
0.070266 standard
0.0688697 standard
0.0645021 standard
0.0661579 standard
0.11081 standard
0.11072 standard
0.050447 standard
0.0489501 standard
0.114761 standard
0.115726 standard
0.106929 standard
0.105851 standard
0.113408 standard
0.113944 standard
0.107385 standard
0.106762 standard
0.999047 standard
0.667067 standard
1.0 standard
0.0459844 standard
0.0471829 standard
0.108736 standard
0.109087 standard
0.0695818 standard
0.0682542 standard
0.064124 standard
0.0656785 standard
0.111025 standard
0.110972 standard
0.0518062 standard
0.0505412 standard
0.114648 standard
0.115588 standard
0.108439 standard
0.10729 standard
0.113366 standard
0.113918 standard
0.107691 standard
0.107061 standard
0.999397 standard
0.666829 standard
1.0 standard
0.0466687 standard
0.0478348 standard
0.108036 standard
0.108164 standard
0.069081 standard
0.0678442 standard
0.0639728 standard
0.0654603 standard
0.111547 standard
0.111529 standard
0.0512083 standard
0.0498624 standard
0.117771 standard
0.118559 standard
0.107742 standard
0.106755 standard
0.112349 standard
0.112742 standard
0.108216 standard
0.107593 standard
1.0 standard
0.667734 standard
0.999658 standard
0.0493314 standard
0.0502715 standard
0.111168 standard
0.111343 standard
0.0668184 standard
0.0658387 standard
0.0628675 standard
0.0639732 standard
0.111903 standard
0.111787 standard
0.052956 standard
0.0519034 standard
0.115051 standard
0.115824 standard
0.109603 standard
0.108775 standard
0.114138 standard
0.114715 standard
0.110077 standard
0.109458 standard
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