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)

4-[3-(Dimethylamino)propoxy]benzonitrile

Simulation outputs:

InChI=1S/C12H16N2O/c1-14(2)8-3-9-15-12-6-4-11(10-13)5-7-12/h4-7H,3,8-9H2,1-2H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.04257
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H16N2O/c1-14(2)8-3-9-15-12-6-4-11(10-13)5-7-12/h4-7H,3,8-9H2,1-2H3
Note 1 approx. coupling 28,29

Sample description:

Compound Type Concentration
4-[3-(Dimethylamino)propoxy]benzonitrile 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 25 26 27 28 29 30 31
16 2.927 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0
17 0 2.927 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0
18 0 0 2.927 0 0 0 0 0 0 0 0 0 0 0 0 0
19 0 0 0 2.927 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0
20 0 0 0 0 2.927 -14.0 0 0 0 0 0 0 0 0 0 0
21 0 0 0 0 0 2.927 0 0 0 0 0 0 0 0 0 0
22 0 0 0 0 0 0 2.254 -14.0 0 0 0 0 8.202 8.202 6.01 6.01
23 0 0 0 0 0 0 0 2.254 0 0 0 0 8.202 8.202 6.01 6.01
24 0 0 0 0 0 0 0 0 7.106 1.5 8.558 0 0 0 0 0
25 0 0 0 0 0 0 0 0 0 7.106 0 8.558 0 0 0 0
26 0 0 0 0 0 0 0 0 0 0 7.739 1.5 0 0 0 0
27 0 0 0 0 0 0 0 0 0 0 0 7.739 0 0 0 0
28 0 0 0 0 0 0 0 0 0 0 0 0 3.365 -14.0 0 0
29 0 0 0 0 0 0 0 0 0 0 0 0 0 3.365 0 0
30 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.229 -14.0
31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.229

Spectra

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

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PPM Amplitude Peak Type
0.0233367 standard
0.0518554 standard
0.0535453 standard
0.0940647 standard
0.053577 standard
0.051954 standard
0.0233408 standard
1.0 standard
0.0858092 standard
0.168422 standard
0.0858082 standard
0.0883547 standard
0.171056 standard
0.0883854 standard
0.140675 standard
0.142703 standard
0.143413 standard
0.140542 standard
0.0101151 standard
0.0115271 standard
0.0375271 standard
0.0370911 standard
0.0703391 standard
0.0667401 standard
0.0308051 standard
0.0319931 standard
1.0 standard
0.102536 standard
0.121341 standard
0.0433761 standard
0.0400781 standard
0.097002 standard
0.16266 standard
0.073083 standard
0.0977374 standard
0.186222 standard
0.186159 standard
0.09771 standard
0.0136271 standard
0.0415371 standard
0.0769452 standard
0.0587271 standard
0.0262081 standard
0.0261461 standard
1.0 standard
0.0947774 standard
0.135653 standard
0.0539701 standard
0.095272 standard
0.16764 standard
0.0785182 standard
0.111918 standard
0.171628 standard
0.17162 standard
0.111906 standard
0.0156833 standard
0.040681 standard
0.0447842 standard
0.0826752 standard
0.0530051 standard
0.0568611 standard
0.0257001 standard
1.0 standard
0.0937621 standard
0.147205 standard
0.062925 standard
0.0941315 standard
0.168984 standard
0.081456 standard
0.119242 standard
0.164357 standard
0.164323 standard
0.119255 standard
0.0165831 standard
0.041773 standard
0.045959 standard
0.0847322 standard
0.053453 standard
0.0564886 standard
0.025656 standard
1.0 standard
0.0932866 standard
0.15116 standard
0.0659462 standard
0.0935456 standard
0.169349 standard
0.0823072 standard
0.121667 standard
0.16189 standard
0.161854 standard
0.121661 standard
0.017295 standard
0.04285 standard
0.0469501 standard
0.0861817 standard
0.0537935 standard
0.0561232 standard
0.0255751 standard
1.0 standard
0.0930133 standard
0.15423 standard
0.0683453 standard
0.0930627 standard
0.169727 standard
0.0829756 standard
0.123601 standard
0.159909 standard
0.159872 standard
0.12363 standard
0.0209113 standard
0.0481021 standard
0.052157 standard
0.0921516 standard
0.0533612 standard
0.054404 standard
0.02467 standard
1.0 standard
0.0905462 standard
0.1651 standard
0.0784157 standard
0.0889019 standard
0.170869 standard
0.087627 standard
0.132384 standard
0.15104 standard
0.15104 standard
0.132383 standard
0.0220821 standard
0.0504567 standard
0.0531074 standard
0.0933884 standard
0.0535918 standard
0.0526567 standard
0.024163 standard
1.0 standard
0.0885531 standard
0.167294 standard
0.0822875 standard
0.0883704 standard
0.170935 standard
0.0883712 standard
0.135466 standard
0.147917 standard
0.147917 standard
0.135466 standard
0.0228491 standard
0.051645 standard
0.0533821 standard
0.0936713 standard
0.0535074 standard
0.0518442 standard
0.0236291 standard
1.0 standard
0.0866015 standard
0.168079 standard
0.0848327 standard
0.0884148 standard
0.171154 standard
0.0882884 standard
0.137019 standard
0.146636 standard
0.146524 standard
0.137176 standard
0.0229179 standard
0.0518273 standard
0.0535662 standard
0.0938571 standard
0.0535484 standard
0.0517701 standard
0.0236104 standard
1.0 standard
0.0865154 standard
0.168194 standard
0.0852895 standard
0.0883772 standard
0.171097 standard
0.0883783 standard
0.140429 standard
0.143052 standard
0.143053 standard
0.140559 standard
0.0233337 standard
0.0518494 standard
0.0535393 standard
0.0940537 standard
0.053571 standard
0.051948 standard
0.0233377 standard
1.0 standard
0.0858012 standard
0.168525 standard
0.0857992 standard
0.0883446 standard
0.171035 standard
0.0883744 standard
0.140676 standard
0.142704 standard
0.143413 standard
0.140543 standard
0.0233927 standard
0.0519311 standard
0.0536062 standard
0.0938627 standard
0.0535227 standard
0.0519131 standard
0.0233268 standard
1.0 standard
0.086022 standard
0.168432 standard
0.0857232 standard
0.0883478 standard
0.171217 standard
0.0883991 standard
0.141615 standard
0.141921 standard
0.141714 standard
0.141613 standard
0.0233937 standard
0.0521878 standard
0.0538384 standard
0.0940835 standard
0.0536341 standard
0.0521506 standard
0.0233917 standard
1.0 standard
0.0860215 standard
0.168737 standard
0.0859769 standard
0.0883616 standard
0.171241 standard
0.0884232 standard
0.14153 standard
0.141598 standard
0.142432 standard
0.141519 standard
0.023381 standard
0.0521383 standard
0.0538155 standard
0.0939041 standard
0.0536909 standard
0.051955 standard
0.0234009 standard
1.0 standard
0.0859961 standard
0.168769 standard
0.0859486 standard
0.0883239 standard
0.171203 standard
0.0883992 standard
0.142275 standard
0.141633 standard
0.141643 standard
0.141381 standard
0.0233751 standard
0.0518494 standard
0.053547 standard
0.0939323 standard
0.0537238 standard
0.0519625 standard
0.0233929 standard
1.0 standard
0.085917 standard
0.168771 standard
0.0859163 standard
0.0884515 standard
0.171172 standard
0.088218 standard
0.141504 standard
0.141992 standard
0.141727 standard
0.141502 standard
0.0233501 standard
0.0517748 standard
0.0535716 standard
0.0940194 standard
0.0536028 standard
0.0519483 standard
0.0233699 standard
1.0 standard
0.0859061 standard
0.168741 standard
0.0859061 standard
0.0883731 standard
0.171132 standard
0.0883732 standard
0.141136 standard
0.141891 standard
0.141928 standard
0.141928 standard
0.0233651 standard
0.0519177 standard
0.0535491 standard
0.09395 standard
0.0536371 standard
0.0519732 standard
0.0234218 standard
1.0 standard
0.0861012 standard
0.168694 standard
0.0858636 standard
0.0882088 standard
0.17114 standard
0.0883451 standard
0.142324 standard
0.141205 standard
0.14231 standard
0.14231 standard
0.023312 standard
0.0518667 standard
0.0535437 standard
0.094182 standard
0.0535456 standard
0.0518602 standard
0.0234238 standard
1.0 standard
0.0860982 standard
0.168407 standard
0.0860982 standard
0.0880666 standard
0.171135 standard
0.08833 standard
0.142622 standard
0.142622 standard
0.14264 standard
0.141159 standard
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