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)

8-Methyl-1,2,3,4-tetrahydroquinoline

Simulation outputs:

InChI=1S/C10H13N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2,4-5,11H,3,6-7H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.14027
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H13N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2,4-5,11H,3,6-7H2,1H3
Note 1 20,21?22,23
Note 2 18?19

Sample description:

Compound Type Concentration
8-Methyl-1,2,3,4-tetrahydroquinoline 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

12 13 14 15 16 17 18 19 20 21 22 23
12 1.525 7.32 7.32 0 0 0 0 0 0 0 0 0
13 0 1.52 -14.0 0 0 0 0 0 0 0 0 0
14 0 0 1.52 0 0 0 0 0 0 0 0 0
15 0 0 0 6.724 0 0 8.104 8.104 0 0 0 0
16 0 0 0 0 1.892 -14.0 0 0 6.953 6.953 5.5 5.5
17 0 0 0 0 0 1.892 0 0 6.953 6.953 5.5 5.5
18 0 0 0 0 0 0 6.951 0 0 0 0 0
19 0 0 0 0 0 0 0 6.978 0 0 0 0
20 0 0 0 0 0 0 0 0 2.762 -14.0 0 0
21 0 0 0 0 0 0 0 0 0 2.762 0 0
22 0 0 0 0 0 0 0 0 0 0 3.241 -14.0
23 0 0 0 0 0 0 0 0 0 0 0 3.241

Spectra

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

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PPM Amplitude Peak Type
0.017791 standard
1.00065 standard
0.012275 standard
0.0574192 standard
0.14411 standard
0.146852 standard
0.241426 standard
0.146198 standard
0.14361 standard
0.0572095 standard
0.207464 standard
0.405736 standard
0.207922 standard
0.213415 standard
0.410483 standard
0.213374 standard
0.0926327 standard
0.201215 standard
0.11451 standard
0.215098 standard
0.195202 standard
0.216571 standard
0.193375 standard
1.0 standard
0.0970031 standard
0.160441 standard
0.159742 standard
0.0606732 standard
0.0613121 standard
0.201036 standard
0.24623 standard
0.091763 standard
0.0868981 standard
0.203359 standard
0.314731 standard
0.135898 standard
0.0217801 standard
0.0268091 standard
0.100194 standard
0.285014 standard
0.468333 standard
0.125435 standard
0.0469542 standard
1.0 standard
0.0385011 standard
0.0381501 standard
0.101767 standard
0.172503 standard
0.146921 standard
0.0555531 standard
0.195175 standard
0.279924 standard
0.111605 standard
0.197357 standard
0.334025 standard
0.152309 standard
0.0316941 standard
0.0358383 standard
0.0528511 standard
0.078146 standard
0.203724 standard
0.342348 standard
0.124721 standard
0.0800472 standard
1.0 standard
0.035428 standard
0.10672 standard
0.184164 standard
0.140478 standard
0.0551892 standard
0.19421 standard
0.304351 standard
0.129114 standard
0.195029 standard
0.341162 standard
0.160837 standard
0.0397072 standard
0.091199 standard
0.05788 standard
0.17328 standard
0.28228 standard
0.265103 standard
0.131956 standard
0.106788 standard
1.0 standard
0.0360981 standard
0.1087 standard
0.18818 standard
0.138567 standard
0.055181 standard
0.194235 standard
0.312119 standard
0.135699 standard
0.194532 standard
0.343255 standard
0.164056 standard
0.043108 standard
0.107792 standard
0.049308 standard
0.163572 standard
0.266801 standard
0.25303 standard
0.135546 standard
0.116871 standard
1.0 standard
0.037056 standard
0.110333 standard
0.191453 standard
0.136986 standard
0.054959 standard
0.194302 standard
0.318768 standard
0.141082 standard
0.194341 standard
0.345024 standard
0.166641 standard
0.0461721 standard
0.121193 standard
0.042191 standard
0.155915 standard
0.25561 standard
0.245544 standard
0.139348 standard
0.125011 standard
1.0 standard
0.0453522 standard
0.119086 standard
0.123721 standard
0.209441 standard
0.132935 standard
0.133849 standard
0.0551385 standard
0.194749 standard
0.350979 standard
0.166991 standard
0.19317 standard
0.361197 standard
0.183276 standard
0.0654639 standard
0.16911 standard
0.124195 standard
0.217351 standard
0.229559 standard
0.1775 standard
0.156702 standard
1.0 standard
0.0497765 standard
0.128963 standard
0.132678 standard
0.220378 standard
0.135205 standard
0.134258 standard
0.0546584 standard
0.196658 standard
0.369363 standard
0.181962 standard
0.195461 standard
0.376455 standard
0.195665 standard
0.0759267 standard
0.181934 standard
0.116887 standard
0.210711 standard
0.365874 standard
0.169813 standard
1.0 standard
0.0530591 standard
0.135391 standard
0.138035 standard
0.227703 standard
0.137922 standard
0.135575 standard
0.0558921 standard
0.199606 standard
0.381788 standard
0.193525 standard
0.201192 standard
0.387014 standard
0.201309 standard
0.0827307 standard
0.189455 standard
0.114459 standard
0.210246 standard
0.206265 standard
0.233203 standard
0.178594 standard
0.0153101 standard
1.00018 standard
0.0549501 standard
0.13983 standard
0.142212 standard
0.234675 standard
0.141993 standard
0.139169 standard
0.0565162 standard
0.203305 standard
0.393609 standard
0.200243 standard
0.207233 standard
0.398918 standard
0.207233 standard
0.0878847 standard
0.195535 standard
0.113993 standard
0.21151 standard
0.192223 standard
0.216724 standard
0.18623 standard
0.017791 standard
1.00065 standard
0.012275 standard
0.0574192 standard
0.144111 standard
0.146853 standard
0.241427 standard
0.146199 standard
0.143611 standard
0.0572095 standard
0.207544 standard
0.405727 standard
0.207921 standard
0.213415 standard
0.410482 standard
0.213374 standard
0.0926317 standard
0.201215 standard
0.11451 standard
0.215098 standard
0.195201 standard
0.216571 standard
0.193374 standard
0.0208666 standard
1.00024 standard
0.0136501 standard
0.0590468 standard
0.148071 standard
0.150803 standard
0.249029 standard
0.151233 standard
0.148826 standard
0.0590538 standard
0.214203 standard
0.417916 standard
0.214204 standard
0.219823 standard
0.422734 standard
0.219695 standard
0.0969798 standard
0.207876 standard
0.116177 standard
0.219571 standard
0.201203 standard
0.220129 standard
0.200295 standard
0.0224431 standard
1.00034 standard
0.0177266 standard
0.0152555 standard
0.0600779 standard
0.15013 standard
0.152938 standard
0.252134 standard
0.152925 standard
0.15011 standard
0.0597805 standard
0.216748 standard
0.422923 standard
0.216925 standard
0.222545 standard
0.428649 standard
0.222658 standard
0.0987028 standard
0.210244 standard
0.116656 standard
0.221205 standard
0.20356 standard
0.221242 standard
0.203179 standard
0.0248861 standard
1.00082 standard
0.0190937 standard
0.0164982 standard
0.0622615 standard
0.154937 standard
0.15769 standard
0.262104 standard
0.157453 standard
0.155087 standard
0.0623388 standard
0.225099 standard
0.438336 standard
0.225296 standard
0.231409 standard
0.445174 standard
0.230872 standard
0.103622 standard
0.21797 standard
0.120225 standard
0.2288 standard
0.211631 standard
0.228229 standard
0.212107 standard
0.0291924 standard
1.00109 standard
0.0215688 standard
0.0183158 standard
0.0641314 standard
0.159545 standard
0.162507 standard
0.269563 standard
0.163262 standard
0.160461 standard
0.0640414 standard
0.231595 standard
0.452176 standard
0.232016 standard
0.237501 standard
0.457837 standard
0.237726 standard
0.107763 standard
0.224975 standard
0.122199 standard
0.233803 standard
0.218556 standard
0.233116 standard
0.219549 standard
0.032056 standard
1.00091 standard
0.023395 standard
0.0196648 standard
0.066216 standard
0.166705 standard
0.169563 standard
0.278598 standard
0.168611 standard
0.165541 standard
0.0661873 standard
0.239603 standard
0.468415 standard
0.239996 standard
0.246356 standard
0.473863 standard
0.245592 standard
0.112157 standard
0.232518 standard
0.125988 standard
0.241147 standard
0.227059 standard
0.240695 standard
0.227464 standard
0.0347867 standard
1.00063 standard
0.0248108 standard
0.0208401 standard
0.0673493 standard
0.16812 standard
0.171148 standard
0.283255 standard
0.172099 standard
0.169429 standard
0.0673069 standard
0.243849 standard
0.475775 standard
0.243849 standard
0.25027 standard
0.481234 standard
0.249746 standard
0.114212 standard
0.236489 standard
0.127281 standard
0.244205 standard
0.231101 standard
0.244081 standard
0.231364 standard
0.056609 standard
0.233886 standard
1.00161 standard
0.208562 standard
0.0378631 standard
0.0298287 standard
0.0784051 standard
0.195169 standard
0.198357 standard
0.33213 standard
0.20174 standard
0.198544 standard
0.0784581 standard
0.284342 standard
0.554877 standard
0.284342 standard
0.290573 standard
0.561227 standard
0.291341 standard
0.138037 standard
0.276175 standard
0.143534 standard
0.279822 standard
0.273648 standard
0.279209 standard
0.274257 standard
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