Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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2-(4-Chlorophenoxy)-2-methylpropanoic acid

Simulation outputs:

InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.00999
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
Note 1 21,22?23,24

Sample description:

Compound Type Concentration
2-(4-Chlorophenoxy)-2-methylpropanoic acid 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
15 1.501 -14.0 -14.0 0 0 0 0 0 0 0
16 0 1.501 -14.0 0 0 0 0 0 0 0
17 0 0 1.501 0 0 0 0 0 0 0
18 0 0 0 1.501 -14.0 -14.0 0 0 0 0
19 0 0 0 0 1.501 -14.0 0 0 0 0
20 0 0 0 0 0 1.501 0 0 0 0
21 0 0 0 0 0 0 7.3 1.5 9.271 0
22 0 0 0 0 0 0 0 7.3 0 9.271
23 0 0 0 0 0 0 0 0 6.86 1.5
24 0 0 0 0 0 0 0 0 0 6.86

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.13948 standard
0.14162 standard
0.142223 standard
0.139304 standard
1.0 standard
0.075736 standard
0.208059 standard
0.208136 standard
0.075794 standard
1.0 standard
0.0946358 standard
0.185944 standard
0.185958 standard
0.0947427 standard
1.0 standard
0.105657 standard
0.175342 standard
0.175181 standard
0.105654 standard
1.0 standard
0.109139 standard
0.171573 standard
0.171262 standard
0.109137 standard
1.0 standard
0.11243 standard
0.168468 standard
0.168671 standard
0.11242 standard
1.0 standard
0.126921 standard
0.154498 standard
0.154508 standard
0.126715 standard
1.0 standard
0.132952 standard
0.148608 standard
0.148935 standard
0.132798 standard
1.0 standard
0.136131 standard
0.145238 standard
0.145441 standard
0.136015 standard
1.0 standard
0.138674 standard
0.142592 standard
0.143227 standard
0.138094 standard
1.0 standard
0.139535 standard
0.141597 standard
0.142242 standard
0.139356 standard
1.0 standard
0.139519 standard
0.141443 standard
0.140812 standard
0.140032 standard
1.0 standard
0.140494 standard
0.141036 standard
0.140977 standard
0.140187 standard
1.0 standard
0.14036 standard
0.141022 standard
0.141786 standard
0.140474 standard
1.0 standard
0.140634 standard
0.140982 standard
0.140672 standard
0.140819 standard
1.0 standard
0.140037 standard
0.140339 standard
0.141071 standard
0.141046 standard
1.0 standard
0.140272 standard
0.141617 standard
0.140352 standard
0.141306 standard
1.0 standard
0.140287 standard
0.140627 standard
0.141772 standard
0.14158 standard
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