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)

2-[(2-Hydroxyethyl)anilino]ethan-1-ol

Simulation outputs:

InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01588
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2
Note 1 19,20,21,22?23,24,25,26

Sample description:

Compound Type Concentration
2-[(2-Hydroxyethyl)anilino]ethan-1-ol 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

14 15 16 17 18 19 20 21 22 23 24 25 26
14 6.774 8.395 8.395 0 0 0 0 0 0 0 0 0 0
15 0 7.299 1.5 8.395 0 0 0 0 0 0 0 0 0
16 0 0 7.299 0.5 8.395 0 0 0 0 0 0 0 0
17 0 0 0 6.876 1.5 0 0 0 0 0 0 0 0
18 0 0 0 0 6.876 0 0 0 0 0 0 0 0
19 0 0 0 0 0 3.543 -14.0 0 0 6.273 6.273 0 0
20 0 0 0 0 0 0 3.543 0 0 6.273 6.273 0 0
21 0 0 0 0 0 0 0 3.543 -14.0 0 0 6.273 6.273
22 0 0 0 0 0 0 0 0 3.543 0 0 6.273 6.273
23 0 0 0 0 0 0 0 0 0 3.747 -14.0 0 0
24 0 0 0 0 0 0 0 0 0 0 3.747 0 0
25 0 0 0 0 0 0 0 0 0 0 0 3.747 -14.0
26 0 0 0 0 0 0 0 0 0 0 0 0 3.747

Spectra

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PPM Amplitude Peak Type
0.500416 standard
1.00011 standard
0.59454 standard
0.594687 standard
0.999138 standard
0.500161 standard
0.118318 standard
0.229731 standard
0.127057 standard
0.403793 standard
0.426723 standard
0.231313 standard
0.412362 standard
0.21143 standard
1.0 standard
0.0419701 standard
0.19041 standard
0.395605 standard
0.241578 standard
0.151541 standard
0.0530421 standard
0.261234 standard
0.730347 standard
0.999213 standard
1.0 standard
0.730928 standard
0.261234 standard
0.0759793 standard
0.332544 standard
0.499465 standard
0.29345 standard
0.274493 standard
0.106902 standard
0.856502 standard
0.999608 standard
1.0 standard
0.854897 standard
0.101658 standard
0.273428 standard
0.415577 standard
0.34561 standard
0.556899 standard
0.330447 standard
0.387217 standard
0.154441 standard
0.910869 standard
1.0 standard
0.999153 standard
0.910433 standard
0.111554 standard
0.28123 standard
0.464272 standard
0.57707 standard
0.341833 standard
0.428226 standard
0.173138 standard
0.368619 standard
0.96203 standard
0.998175 standard
1.0 standard
0.960072 standard
0.367864 standard
0.119586 standard
0.289234 standard
0.529416 standard
0.593034 standard
0.350166 standard
0.460755 standard
0.189079 standard
0.436604 standard
1.00002 standard
0.743046 standard
0.741333 standard
0.999998 standard
0.436498 standard
0.118451 standard
0.252531 standard
0.181209 standard
0.423194 standard
0.493781 standard
0.279982 standard
0.445466 standard
0.204592 standard
0.46533 standard
0.999585 standard
0.658966 standard
0.658937 standard
1.0 standard
0.46377 standard
0.116488 standard
0.238482 standard
0.145005 standard
0.406502 standard
0.456027 standard
0.25308 standard
0.42477 standard
0.203901 standard
0.481594 standard
1.00002 standard
0.624729 standard
0.624692 standard
0.99919 standard
0.481237 standard
0.116011 standard
0.233271 standard
0.135205 standard
0.402878 standard
0.440196 standard
0.2421 standard
0.418297 standard
0.206281 standard
0.494457 standard
1.00001 standard
0.607709 standard
0.605909 standard
0.999898 standard
0.492143 standard
0.116618 standard
0.231193 standard
0.131014 standard
0.40284 standard
0.432925 standard
0.236161 standard
0.415602 standard
0.208507 standard
0.500505 standard
1.00011 standard
0.595085 standard
0.594647 standard
0.999302 standard
0.500334 standard
0.118344 standard
0.229782 standard
0.127086 standard
0.403884 standard
0.42682 standard
0.231366 standard
0.412455 standard
0.211478 standard
0.507687 standard
1.0 standard
0.585674 standard
0.585605 standard
0.997644 standard
0.506326 standard
0.119077 standard
0.229115 standard
0.124334 standard
0.405817 standard
0.421418 standard
0.226617 standard
0.41325 standard
0.213619 standard
0.509877 standard
1.00014 standard
0.582723 standard
0.583352 standard
0.998641 standard
0.510295 standard
0.119102 standard
0.228906 standard
0.123976 standard
0.407065 standard
0.419825 standard
0.226763 standard
0.412017 standard
0.21431 standard
0.512228 standard
1.00041 standard
0.579651 standard
0.579671 standard
0.999139 standard
0.512767 standard
0.120812 standard
0.228651 standard
0.122517 standard
0.408284 standard
0.417197 standard
0.225037 standard
0.411253 standard
0.21613 standard
0.514539 standard
1.00012 standard
0.576151 standard
0.576173 standard
0.998507 standard
0.515634 standard
0.121174 standard
0.228519 standard
0.121147 standard
0.409948 standard
0.416477 standard
0.222724 standard
0.411929 standard
0.216645 standard
0.516109 standard
1.0 standard
0.573853 standard
0.57413 standard
0.997533 standard
0.516499 standard
0.120923 standard
0.228034 standard
0.120867 standard
0.409028 standard
0.414234 standard
0.222317 standard
0.411412 standard
0.216488 standard
0.51923 standard
1.0 standard
0.570647 standard
0.57091 standard
0.999611 standard
0.51701 standard
0.120742 standard
0.228007 standard
0.120958 standard
0.411411 standard
0.413663 standard
0.222195 standard
0.410862 standard
0.217005 standard
0.535053 standard
1.0012 standard
0.55175 standard
0.556226 standard
1.00016 standard
0.534683 standard
0.12066 standard
0.227942 standard
0.120704 standard
0.41118 standard
0.410772 standard
0.218789 standard
0.41128 standard
0.219653 standard
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