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-Anilinoethanol

Simulation outputs:

InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02592
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
Note 1 16,17?18,19

Sample description:

Compound Type Concentration
2-Anilinoethanol 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

11 12 13 14 15 16 17 18 19
11 6.864 7.471 7.471 0 0 0 0 0 0
12 0 7.282 1.5 8.407 0 0 0 0 0
13 0 0 7.282 0 8.407 0 0 0 0
14 0 0 0 6.857 1.5 0 0 0 0
15 0 0 0 0 6.857 0 0 0 0
16 0 0 0 0 0 3.263 -14.0 5.939 5.939
17 0 0 0 0 0 0 3.263 5.939 5.939
18 0 0 0 0 0 0 0 3.758 -14.0
19 0 0 0 0 0 0 0 0 3.758

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

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PPM Amplitude Peak Type
3.25263 0.377411 standard
3.26253 0.743999 standard
3.27243 0.399313 standard
3.74796 0.399313 standard
3.75786 0.743999 standard
3.76776 0.377411 standard
6.85066 0.734287 standard
6.86422 1.00031 standard
6.87645 0.21831 standard
7.26857 0.338454 standard
7.28176 0.544141 standard
7.29489 0.298961 standard
3.0773 0.149841 standard
3.12163 0.185916 standard
3.25876 0.595534 standard
3.38604 0.588987 standard
3.63437 0.589805 standard
3.76163 0.595621 standard
3.89876 0.185974 standard
3.94306 0.149933 standard
6.66348 0.130082 standard
6.74324 0.3995 standard
6.93604 1.0 standard
7.13816 0.7052 standard
7.29488 0.342039 standard
7.33056 0.293544 standard
7.50026 0.114218 standard
3.16371 0.247521 standard
3.25873 0.689059 standard
3.3502 0.575088 standard
3.6702 0.575106 standard
3.76167 0.689087 standard
3.85668 0.247561 standard
6.72878 0.195538 standard
6.78128 0.539697 standard
6.85081 0.422914 standard
6.91385 1.0 standard
6.96208 0.525877 standard
7.17381 0.623337 standard
7.30568 0.470894 standard
7.429 0.179906 standard
3.18536 0.309847 standard
3.25887 0.783241 standard
3.33046 0.57937 standard
3.68988 0.577976 standard
3.76152 0.783251 standard
3.83492 0.309097 standard
6.76479 0.248964 standard
6.80077 0.629689 standard
6.85634 0.480589 standard
6.90227 1.0 standard
6.94385 0.473173 standard
7.19608 0.586876 standard
7.29474 0.573339 standard
7.39001 0.23243 standard
3.19367 0.335819 standard
3.25921 0.823737 standard
3.32355 0.57998 standard
3.69679 0.578497 standard
3.76119 0.823727 standard
3.82672 0.335832 standard
6.77691 0.271253 standard
6.80733 0.662532 standard
6.85789 0.503276 standard
6.89805 1.00001 standard
6.93655 0.456281 standard
7.20417 0.575369 standard
7.29174 0.605613 standard
7.37722 0.253184 standard
3.20057 0.357455 standard
3.25961 0.856804 standard
3.31797 0.581283 standard
3.70242 0.581294 standard
3.76078 0.856828 standard
3.81979 0.358588 standard
6.78651 0.292837 standard
6.81255 0.691228 standard
6.85908 0.524391 standard
6.89453 1.0 standard
6.93044 0.442736 standard
7.2109 0.566287 standard
7.28967 0.632594 standard
7.36711 0.270081 standard
3.2322 0.462323 standard
3.26175 0.99739 standard
3.2913 0.581476 standard
3.72905 0.583124 standard
3.75865 0.997338 standard
3.78819 0.462319 standard
6.83568 0.829666 standard
6.86322 0.652092 standard
6.87719 1.00001 standard
6.89957 0.372951 standard
7.24404 0.52028 standard
7.28334 0.729806 standard
7.3228 0.358897 standard
3.24248 0.479324 standard
3.26223 0.999942 standard
3.28199 0.560055 standard
3.73841 0.560064 standard
3.75816 1.0 standard
3.77786 0.48113 standard
6.84302 0.877498 standard
6.86463 0.759112 standard
6.8708 0.989908 standard
6.88824 0.333382 standard
7.25606 0.483742 standard
7.28236 0.731688 standard
7.30869 0.378492 standard
3.24758 0.471448 standard
3.26241 0.961766 standard
3.27723 0.525558 standard
3.74316 0.525569 standard
3.75799 0.96185 standard
3.77276 0.470082 standard
6.84657 0.926425 standard
6.86738 1.00005 standard
6.88242 0.301176 standard
7.26225 0.449542 standard
7.28201 0.703842 standard
7.30174 0.374451 standard
3.2506 0.416362 standard
3.26248 0.841871 standard
3.27436 0.455404 standard
3.74603 0.455404 standard
3.75791 0.841872 standard
3.7698 0.416363 standard
6.84903 0.870996 standard
6.86514 1.00007 standard
6.87882 0.253032 standard
7.26603 0.384629 standard
7.28182 0.613182 standard
7.29761 0.334664 standard
3.25263 0.37741 standard
3.26253 0.743997 standard
3.27243 0.399313 standard
3.74796 0.399313 standard
3.75786 0.743997 standard
3.76776 0.377411 standard
6.85066 0.734288 standard
6.86422 1.00031 standard
6.87646 0.218311 standard
7.26857 0.338455 standard
7.28176 0.544144 standard
7.29489 0.298961 standard
3.25406 0.400229 standard
3.26255 0.785358 standard
3.27099 0.413495 standard
3.74935 0.411979 standard
3.75782 0.786965 standard
3.76628 0.399003 standard
6.85155 0.70646 standard
6.86365 1.00033 standard
6.87478 0.219378 standard
7.27041 0.346852 standard
7.28166 0.568886 standard
7.29298 0.324335 standard
3.25466 0.433322 standard
3.26258 0.851001 standard
3.2705 0.44647 standard
3.74989 0.44647 standard
3.75782 0.851002 standard
3.76574 0.433322 standard
6.85198 0.759093 standard
6.86336 1.00019 standard
6.87408 0.235899 standard
7.27113 0.370365 standard
7.28166 0.619128 standard
7.29218 0.35376 standard
3.25515 0.473766 standard
3.26258 0.929556 standard
3.27 0.48723 standard
3.75039 0.48723 standard
3.75782 0.929557 standard
3.76524 0.473767 standard
6.85229 0.816569 standard
6.86291 1.00009 standard
6.87349 0.256053 standard
7.27176 0.404829 standard
7.28165 0.67848 standard
7.29149 0.386688 standard
3.25599 0.518961 standard
3.26258 1.00187 standard
3.26916 0.518959 standard
3.75118 0.517581 standard
3.75782 1.00187 standard
3.76435 0.518375 standard
6.85285 0.857812 standard
6.85541 0.436345 standard
6.86216 0.961366 standard
6.86392 0.791116 standard
6.8724 0.270784 standard
7.27284 0.435413 standard
7.28162 0.728325 standard
7.29041 0.420553 standard
3.25634 0.518063 standard
3.26258 1.00209 standard
3.26882 0.518062 standard
3.75158 0.518063 standard
3.75782 1.00209 standard
3.76405 0.518063 standard
6.85311 0.855684 standard
6.85607 0.407952 standard
6.86191 0.938132 standard
6.86395 0.739805 standard
6.87201 0.26778 standard
7.27331 0.433485 standard
7.28162 0.728284 standard
7.28992 0.419495 standard
3.25664 0.517989 standard
3.26258 1.00209 standard
3.26852 0.517989 standard
3.75187 0.518018 standard
3.75782 1.0023 standard
3.76371 0.519685 standard
6.85332 0.855245 standard
6.85658 0.385891 standard
6.86168 0.915047 standard
6.864 0.685312 standard
6.87161 0.267472 standard
7.2737 0.429456 standard
7.28161 0.728934 standard
7.28952 0.423909 standard
3.25802 0.51425 standard
3.26263 0.999724 standard
3.26718 0.516893 standard
3.75321 0.516929 standard
3.75777 1.0 standard
3.76232 0.51693 standard
6.85429 0.841052 standard
6.85859 0.412267 standard
6.86068 0.879221 standard
6.86416 0.550316 standard
6.86993 0.26205 standard
7.27551 0.425311 standard
7.28161 0.72705 standard
7.28768 0.423632 standard
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