Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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3-Methyl-7,8-dihydroquinolin-5(6H)-one hydrochloride

Simulation outputs:

InChI=1S/C10H11NO.ClH/c1-7-5-8-9(11-6-7)3-2-4-10(8)12;/h5-6H,2-4H2,1H3;1H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.05342
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H11NO.ClH/c1-7-5-8-9(11-6-7)3-2-4-10(8)12;/h5-6H,2-4H2,1H3;1H
Note 1 20,21?18,19

Sample description:

Compound Type Concentration
3-Methyl-7,8-dihydroquinolin-5(6H)-one hydrochloride 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

13 14 15 16 17 18 19 20 21 22 23
13 2.365 -14.0 -14.0 0 0 0 0 0 0 0 0
14 0 2.365 -14.0 0 0 0 0 0 0 0 0
15 0 0 2.365 0 0 0 0 0 0 0 0
16 0 0 0 2.172 -14.0 6.739 6.739 6.739 6.739 0 0
17 0 0 0 0 2.172 6.739 6.739 6.739 6.739 0 0
18 0 0 0 0 0 2.728 -14.0 0 0 0 0
19 0 0 0 0 0 0 2.728 0 0 0 0
20 0 0 0 0 0 0 0 3.076 -14.0 0 0
21 0 0 0 0 0 0 0 0 3.076 0 0
22 0 0 0 0 0 0 0 0 0 8.141 1.403
23 0 0 0 0 0 0 0 0 0 0 8.492

Spectra

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PPM Amplitude Peak Type
0.0456232 standard
0.171232 standard
0.255772 standard
0.17408 standard
0.0482805 standard
1.0 standard
0.178908 standard
0.337616 standard
0.169003 standard
0.174249 standard
0.338796 standard
0.173858 standard
0.230531 standard
0.230143 standard
0.226392 standard
0.225987 standard
0.0139621 standard
0.0188711 standard
0.0668371 standard
0.147064 standard
1.0 standard
0.231098 standard
0.234929 standard
0.227297 standard
0.261543 standard
0.0883241 standard
0.22549 standard
0.225957 standard
0.017866 standard
0.0210593 standard
0.0863384 standard
0.178826 standard
0.180147 standard
1.0 standard
0.199007 standard
0.239493 standard
0.0886043 standard
0.188205 standard
0.277166 standard
0.111237 standard
0.210979 standard
0.221698 standard
0.22185 standard
0.209642 standard
0.0222661 standard
0.0243542 standard
0.106289 standard
0.206729 standard
0.1793 standard
1.00001 standard
0.197983 standard
0.268585 standard
0.104752 standard
0.191995 standard
0.305875 standard
0.131334 standard
0.221349 standard
0.230278 standard
0.229669 standard
0.221519 standard
0.025793 standard
0.113889 standard
0.215733 standard
0.180255 standard
1.0 standard
0.196525 standard
0.27989 standard
0.1118 standard
0.191184 standard
0.31381 standard
0.13713 standard
0.223865 standard
0.230909 standard
0.231119 standard
0.223664 standard
0.027122 standard
0.119881 standard
0.221708 standard
0.180643 standard
0.0766352 standard
1.0 standard
0.195009 standard
0.289039 standard
0.117939 standard
0.1899 standard
0.318972 standard
0.14107 standard
0.223062 standard
0.230284 standard
0.231337 standard
0.224753 standard
0.0367251 standard
0.149459 standard
0.246309 standard
0.181869 standard
0.0531167 standard
1.0 standard
0.189464 standard
0.325191 standard
0.149485 standard
0.185015 standard
0.334374 standard
0.160155 standard
0.228826 standard
0.229549 standard
0.228431 standard
0.227542 standard
0.0403453 standard
0.161175 standard
0.252428 standard
0.178695 standard
0.0513613 standard
1.0 standard
0.185393 standard
0.33318 standard
0.158684 standard
0.179832 standard
0.337793 standard
0.167361 standard
0.22867 standard
0.228552 standard
0.228552 standard
0.22867 standard
0.0430252 standard
0.166184 standard
0.254548 standard
0.176779 standard
0.0497626 standard
1.0 standard
0.183381 standard
0.336148 standard
0.163343 standard
0.175412 standard
0.338878 standard
0.172469 standard
0.229087 standard
0.228993 standard
0.226491 standard
0.226318 standard
0.0439797 standard
0.169695 standard
0.254821 standard
0.174413 standard
0.0492858 standard
1.0 standard
0.178936 standard
0.337523 standard
0.167505 standard
0.175277 standard
0.339125 standard
0.172817 standard
0.225235 standard
0.224904 standard
0.22904 standard
0.228566 standard
0.0456852 standard
0.171467 standard
0.256122 standard
0.174318 standard
0.0483466 standard
1.0 standard
0.179153 standard
0.338078 standard
0.169234 standard
0.174488 standard
0.339259 standard
0.174096 standard
0.23113 standard
0.231133 standard
0.226961 standard
0.226961 standard
0.0461841 standard
0.173307 standard
0.256151 standard
0.17276 standard
0.0473903 standard
1.0 standard
0.175189 standard
0.338417 standard
0.172337 standard
0.174346 standard
0.339666 standard
0.174347 standard
0.223844 standard
0.224404 standard
0.228903 standard
0.228618 standard
0.046167 standard
0.173172 standard
0.256003 standard
0.172909 standard
0.0472632 standard
1.0 standard
0.175669 standard
0.338206 standard
0.172999 standard
0.174541 standard
0.339185 standard
0.174232 standard
0.226611 standard
0.22723 standard
0.232421 standard
0.231744 standard
0.0462054 standard
0.172977 standard
0.256054 standard
0.173029 standard
0.047473 standard
1.0 standard
0.174701 standard
0.338142 standard
0.173021 standard
0.174195 standard
0.339423 standard
0.174196 standard
0.232356 standard
0.232359 standard
0.224978 standard
0.224969 standard
0.046842 standard
0.173258 standard
0.256645 standard
0.173323 standard
0.0467482 standard
1.0 standard
0.174499 standard
0.339737 standard
0.174313 standard
0.174743 standard
0.339784 standard
0.174744 standard
0.233061 standard
0.233085 standard
0.226747 standard
0.226742 standard
0.0467799 standard
0.17364 standard
0.25687 standard
0.173706 standard
0.0467365 standard
1.0 standard
0.17447 standard
0.339687 standard
0.174274 standard
0.174749 standard
0.339707 standard
0.174749 standard
0.227727 standard
0.227745 standard
0.234651 standard
0.234665 standard
0.0466326 standard
0.172873 standard
0.256415 standard
0.173413 standard
0.046977 standard
1.0 standard
0.174051 standard
0.339083 standard
0.174052 standard
0.174053 standard
0.339098 standard
0.174053 standard
0.222404 standard
0.221782 standard
0.228935 standard
0.228273 standard
0.0469058 standard
0.173317 standard
0.25691 standard
0.173385 standard
0.0469178 standard
1.0 standard
0.174591 standard
0.338809 standard
0.174592 standard
0.174734 standard
0.340308 standard
0.173887 standard
0.22714 standard
0.226953 standard
0.236976 standard
0.236832 standard
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