Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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{4-[5-(Trifluoromethyl)pyrid-2-yl]phenyl}methylamine

Simulation outputs:

InChI=1S/C13H11F3N2/c14-13(15,16)11-5-6-12(18-8-11)10-3-1-9(7-17)2-4-10/h1-6,8H,7,17H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02288
Temperature 298 K
pH 7.4
InChI InChI=1S/C13H11F3N2/c14-13(15,16)11-5-6-12(18-8-11)10-3-1-9(7-17)2-4-10/h1-6,8H,7,17H2
Note 1 None

Sample description:

Compound Type Concentration
{4-[5-(Trifluoromethyl)pyrid-2-yl]phenyl}methylamine 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

19 20 21 22 23 24 25 26 27
19 7.633 1.5 7.782 0 0 0 0 0 0
20 0 7.633 0 7.782 0 0 0 0 0
21 0 0 8.024 1.5 0 0 0 0 0
22 0 0 0 8.024 0 0 0 0 0
23 0 0 0 0 8.278 8.607 0 0 2.204
24 0 0 0 0 0 8.056 0 0 0
25 0 0 0 0 0 0 4.279 -14.0 0
26 0 0 0 0 0 0 0 4.279 0
27 0 0 0 0 0 0 0 0 8.955

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.417441 standard
0.435968 standard
0.436978 standard
0.422166 standard
0.243213 standard
0.271161 standard
0.159077 standard
0.160626 standard
0.142385 standard
0.140606 standard
0.293917 standard
0.293917 standard
1.0 standard
0.246669 standard
0.625106 standard
0.652784 standard
0.617138 standard
0.38822 standard
0.313051 standard
0.0559271 standard
0.069388 standard
0.311713 standard
0.285763 standard
1.0 standard
0.298948 standard
0.558276 standard
0.664291 standard
0.659879 standard
0.251968 standard
0.250421 standard
0.074359 standard
0.0848461 standard
0.306975 standard
0.287533 standard
1.0 standard
0.329148 standard
0.525761 standard
0.631488 standard
0.453511 standard
0.497673 standard
0.223593 standard
0.223475 standard
0.0885461 standard
0.096439 standard
0.302706 standard
0.290386 standard
1.0 standard
0.339909 standard
0.515403 standard
0.58776 standard
0.416773 standard
0.455727 standard
0.214636 standard
0.215496 standard
0.0951823 standard
0.0998309 standard
0.300703 standard
0.292109 standard
1.0 standard
0.348707 standard
0.506195 standard
0.556189 standard
0.403468 standard
0.420735 standard
0.207749 standard
0.209204 standard
0.0999773 standard
0.103911 standard
0.299771 standard
0.291849 standard
1.0 standard
0.387562 standard
0.467943 standard
0.476364 standard
0.316746 standard
0.42579 standard
0.31486 standard
0.178726 standard
0.17916 standard
0.125007 standard
0.123787 standard
0.294287 standard
0.294207 standard
1.0 standard
0.39951 standard
0.455146 standard
0.459157 standard
0.517288 standard
0.29167 standard
0.168612 standard
0.169734 standard
0.133474 standard
0.131862 standard
0.294427 standard
0.294368 standard
1.0 standard
0.406789 standard
0.447984 standard
0.450187 standard
0.419736 standard
0.259227 standard
0.281099 standard
0.163442 standard
0.164829 standard
0.137612 standard
0.135864 standard
0.294581 standard
0.294581 standard
1.0 standard
0.417738 standard
0.439349 standard
0.441452 standard
0.421296 standard
0.245151 standard
0.275108 standard
0.161383 standard
0.16286 standard
0.140174 standard
0.138369 standard
0.292926 standard
0.292925 standard
1.0 standard
0.417442 standard
0.435969 standard
0.436979 standard
0.422168 standard
0.243213 standard
0.271161 standard
0.159078 standard
0.160626 standard
0.142386 standard
0.140607 standard
0.293918 standard
0.293918 standard
1.0 standard
0.421066 standard
0.435053 standard
0.43584 standard
0.422761 standard
0.243366 standard
0.268429 standard
0.157368 standard
0.158996 standard
0.143397 standard
0.141568 standard
0.295675 standard
0.295674 standard
1.0 standard
0.426647 standard
0.431054 standard
0.431627 standard
0.425309 standard
0.243646 standard
0.267328 standard
0.156631 standard
0.158275 standard
0.143728 standard
0.141897 standard
0.295473 standard
0.295473 standard
1.0 standard
0.426987 standard
0.431159 standard
0.42905 standard
0.42764 standard
0.243994 standard
0.266433 standard
0.157851 standard
0.159429 standard
0.144332 standard
0.14251 standard
0.296017 standard
0.296017 standard
1.0 standard
0.428094 standard
0.428535 standard
0.432264 standard
0.425738 standard
0.244592 standard
0.264816 standard
0.155405 standard
0.157123 standard
0.145005 standard
0.143127 standard
0.292851 standard
0.292851 standard
1.0 standard
0.425846 standard
0.432846 standard
0.429829 standard
0.426668 standard
0.245272 standard
0.263934 standard
0.156184 standard
0.157569 standard
0.144833 standard
0.143221 standard
0.29509 standard
0.29509 standard
1.0 standard
0.427461 standard
0.429114 standard
0.429525 standard
0.428141 standard
0.248827 standard
0.260099 standard
0.153576 standard
0.155255 standard
0.148381 standard
0.146617 standard
0.291263 standard
0.291263 standard
1.0 standard
0.424966 standard
0.426365 standard
0.430238 standard
0.430029 standard
0.249617 standard
0.258493 standard
0.152526 standard
0.15423 standard
0.14895 standard
0.14718 standard
0.294156 standard
0.294156 standard
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