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-(4-thien-2-ylbenzyl)amine

Simulation outputs:

InChI=1S/C12H13NS/c1-13-9-10-4-6-11(7-5-10)12-3-2-8-14-12/h2-8,13H,9H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01393
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H13NS/c1-13-9-10-4-6-11(7-5-10)12-3-2-8-14-12/h2-8,13H,9H2,1H3
Note 1 None

Sample description:

Compound Type Concentration
N-methyl-N-(4-thien-2-ylbenzyl)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

15 16 17 18 19 20 21 22 23 24 25 26
15 2.736 -14.0 -14.0 0 0 0 0 0 0 0 0 0
16 0 2.736 -14.0 0 0 0 0 0 0 0 0 0
17 0 0 2.736 0 0 0 0 0 0 0 0 0
18 0 0 0 7.191 4.988 0 0 0 0 4.108 0 0
19 0 0 0 0 7.495 0 0 0 0 1.154 0 0
20 0 0 0 0 0 7.797 1.5 8.739 0 0 0 0
21 0 0 0 0 0 0 7.797 0 8.739 0 0 0
22 0 0 0 0 0 0 0 7.511 1.5 0 0 0
23 0 0 0 0 0 0 0 0 7.511 0 0 0
24 0 0 0 0 0 0 0 0 0 7.538 0 0
25 0 0 0 0 0 0 0 0 0 0 4.233 -14.0
26 0 0 0 0 0 0 0 0 0 0 0 4.233

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.666318 standard
0.0916898 standard
0.146928 standard
0.0928252 standard
0.143271 standard
0.219706 standard
0.301787 standard
0.301822 standard
0.138819 standard
0.138698 standard
0.297269 standard
0.2688 standard
1.0 standard
0.666718 standard
0.054546 standard
0.120831 standard
0.185467 standard
0.162902 standard
0.337918 standard
0.336884 standard
0.672155 standard
0.49234 standard
0.119559 standard
1.0 standard
0.66619 standard
0.0632392 standard
0.127633 standard
0.14277 standard
0.20903 standard
0.265758 standard
0.270865 standard
0.596023 standard
0.41922 standard
0.16074 standard
1.0 standard
0.66672 standard
0.0690291 standard
0.134561 standard
0.127734 standard
0.26222 standard
0.26144 standard
0.260598 standard
0.540169 standard
0.385959 standard
0.186246 standard
1.0 standard
0.665565 standard
0.0712611 standard
0.136242 standard
0.122852 standard
0.289085 standard
0.515435 standard
0.374336 standard
0.195976 standard
1.0 standard
0.665466 standard
0.073074 standard
0.13844 standard
0.11927 standard
0.313947 standard
0.344838 standard
0.490498 standard
0.364035 standard
0.204336 standard
1.0 standard
0.665954 standard
0.0816663 standard
0.145148 standard
0.104761 standard
0.378439 standard
0.177982 standard
0.466089 standard
0.186812 standard
0.323843 standard
0.242604 standard
1.0 standard
0.666314 standard
0.0849414 standard
0.14647 standard
0.10047 standard
0.218422 standard
0.309681 standard
0.364411 standard
0.148951 standard
0.310347 standard
0.255608 standard
1.0 standard
0.666093 standard
0.0867457 standard
0.147511 standard
0.0981833 standard
0.164698 standard
0.376484 standard
0.318353 standard
0.162791 standard
0.141992 standard
0.303769 standard
0.262524 standard
1.0 standard
0.666634 standard
0.0891039 standard
0.146525 standard
0.0955217 standard
0.151074 standard
0.381966 standard
0.307585 standard
0.146053 standard
0.13985 standard
0.300171 standard
0.266675 standard
1.0 standard
0.666145 standard
0.09168 standard
0.146914 standard
0.0928163 standard
0.143257 standard
0.219686 standard
0.301757 standard
0.301792 standard
0.138806 standard
0.138685 standard
0.297239 standard
0.268773 standard
1.0 standard
0.666507 standard
0.091802 standard
0.146148 standard
0.0927817 standard
0.138504 standard
0.158294 standard
0.284594 standard
0.298573 standard
0.137022 standard
0.137117 standard
0.13817 standard
0.29534 standard
0.27082 standard
1.0 standard
0.666671 standard
0.0918725 standard
0.146706 standard
0.0927871 standard
0.137206 standard
0.148303 standard
0.282676 standard
0.296746 standard
0.139893 standard
0.140416 standard
0.294362 standard
0.271825 standard
1.0 standard
0.666163 standard
0.091764 standard
0.147604 standard
0.0926207 standard
0.139783 standard
0.146927 standard
0.27961 standard
0.295644 standard
0.139541 standard
0.140118 standard
0.293291 standard
0.2722 standard
1.0 standard
0.665589 standard
0.0921976 standard
0.146576 standard
0.0921977 standard
0.135875 standard
0.139793 standard
0.278277 standard
0.294649 standard
0.141094 standard
0.141504 standard
0.2922 standard
0.273936 standard
1.0 standard
0.666605 standard
0.0923976 standard
0.144144 standard
0.0923986 standard
0.136952 standard
0.139736 standard
0.277248 standard
0.294141 standard
0.137679 standard
0.13799 standard
0.290898 standard
0.274615 standard
1.0 standard
0.666378 standard
0.0923827 standard
0.146599 standard
0.0920459 standard
0.133242 standard
0.140734 standard
0.279255 standard
0.292066 standard
0.135368 standard
0.140006 standard
0.292812 standard
0.274238 standard
1.0 standard
0.666441 standard
0.0923462 standard
0.152756 standard
0.0923461 standard
0.140107 standard
0.134338 standard
0.282051 standard
0.285193 standard
0.136175 standard
0.136302 standard
0.287269 standard
0.282722 standard
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