Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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N1,N1-dimethyl-4-(tert-butyl)benzamide

Simulation outputs:

InChI=1S/C13H19NO/c1-13(2,3)11-8-6-10(7-9-11)12(15)14(4)5/h6-9H,1-5H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02704
Temperature 298 K
pH 7.4
InChI InChI=1S/C13H19NO/c1-13(2,3)11-8-6-10(7-9-11)12(15)14(4)5/h6-9H,1-5H3
Note 1 25,26,27?28,29,30

Sample description:

Compound Type Concentration
N1,N1-dimethyl-4-(tert-butyl)benzamide 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 32 33 34
16 1.323 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
17 0 1.323 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
18 0 0 1.323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
19 0 0 0 1.323 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0
20 0 0 0 0 1.323 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0
21 0 0 0 0 0 1.323 0 0 0 0 0 0 0 0 0 0 0 0 0
22 0 0 0 0 0 0 1.323 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0
23 0 0 0 0 0 0 0 1.323 -14.0 0 0 0 0 0 0 0 0 0 0
24 0 0 0 0 0 0 0 0 1.323 0 0 0 0 0 0 0 0 0 0
25 0 0 0 0 0 0 0 0 0 3.088 -14.0 -14.0 0 0 0 0 0 0 0
26 0 0 0 0 0 0 0 0 0 0 3.088 -14.0 0 0 0 0 0 0 0
27 0 0 0 0 0 0 0 0 0 0 0 3.088 0 0 0 0 0 0 0
28 0 0 0 0 0 0 0 0 0 0 0 0 3.006 7.2 7.2 0 0 0 0
29 0 0 0 0 0 0 0 0 0 0 0 0 0 3.005 7.2 0 0 0 0
30 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.003 0 0 0 0
31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7.402 1.5 8.268 0
32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7.402 0 8.268
33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7.586 1.5
34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7.586

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.30279 standard
0.334095 standard
0.0876671 standard
0.101547 standard
0.101425 standard
0.0877647 standard
1.0 standard
0.361066 standard
0.36136 standard
0.0268861 standard
0.202025 standard
0.202025 standard
0.0268731 standard
1.0 standard
0.345678 standard
0.346336 standard
0.0399711 standard
0.159364 standard
0.159327 standard
0.0399591 standard
1.0 standard
0.339599 standard
0.340804 standard
0.0500441 standard
0.14298 standard
0.143048 standard
0.0500332 standard
1.0 standard
0.337796 standard
0.339254 standard
0.053996 standard
0.137864 standard
0.137867 standard
0.054022 standard
1.0 standard
0.33638 standard
0.338141 standard
0.057421 standard
0.133686 standard
0.133798 standard
0.0574282 standard
1.0 standard
0.32817 standard
0.334606 standard
0.0749012 standard
0.114578 standard
0.114698 standard
0.0748746 standard
1.0 standard
0.321404 standard
0.33388 standard
0.0814291 standard
0.108214 standard
0.108043 standard
0.0812701 standard
1.0 standard
0.31447 standard
0.333898 standard
0.084725 standard
0.104861 standard
0.104536 standard
0.0844414 standard
1.0 standard
0.308058 standard
0.334195 standard
0.0865856 standard
0.102556 standard
0.102792 standard
0.0866495 standard
1.0 standard
0.302839 standard
0.334045 standard
0.0876671 standard
0.101547 standard
0.101426 standard
0.0877647 standard
1.0 standard
0.297426 standard
0.334217 standard
0.0887233 standard
0.100981 standard
0.100551 standard
0.0887331 standard
1.0 standard
0.295156 standard
0.334302 standard
0.0894743 standard
0.100094 standard
0.100544 standard
0.0889372 standard
1.0 standard
0.29299 standard
0.334452 standard
0.0893146 standard
0.100132 standard
0.0996434 standard
0.089892 standard
1.0 standard
0.289093 standard
0.334769 standard
0.0900996 standard
0.0991336 standard
0.099898 standard
0.0899725 standard
1.0 standard
0.287395 standard
0.334798 standard
0.0903572 standard
0.0992667 standard
0.0990892 standard
0.0898747 standard
1.0 standard
0.28534 standard
0.334499 standard
0.0901226 standard
0.0985689 standard
0.0991719 standard
0.0908615 standard
1.0 standard
0.00370045 standard
0.27057 standard
0.0055812 standard
0.334278 standard
0.09129 standard
0.0984323 standard
0.0976559 standard
0.0920245 standard
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