Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

3,5-Difluoroaniline

Simulation outputs:

InChI=1S/C6H5F2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03971
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H5F2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
Note 1 None
Additional coupling constants
Spin Coupling constant
10 9.943
10 9.502
11 10.147
12 7.293

Sample description:

Compound Type Concentration
3,5-Difluoroaniline 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

10 11 12
10 6.34 2.432 2.432
11 0 6.376 1.5
12 0 0 6.376

Spectra

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

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PPM Amplitude Peak Type
6.31969 0.149798 standard
6.32345 0.262479 standard
6.32729 0.173141 standard
6.33599 0.311173 standard
6.33962 0.503388 standard
6.34338 0.328112 standard
6.35203 0.205138 standard
6.35591 0.309447 standard
6.3597 0.256598 standard
6.36898 1.00008 standard
6.38346 0.98882 standard
6.39636 0.0342392 standard
6.1177 0.346908 standard
6.26861 1.0 standard
6.35816 0.760375 standard
6.4867 0.927977 standard
6.60107 0.395097 standard
6.19953 0.286245 standard
6.30231 1.0 standard
6.35869 0.689912 standard
6.4476 0.921546 standard
6.50148 0.36512 standard
6.51942 0.360104 standard
6.6004 0.0233691 standard
6.23964 0.234764 standard
6.32075 1.0 standard
6.42918 0.902743 standard
6.54475 0.0234361 standard
6.25076 0.209121 standard
6.32728 1.0 standard
6.42368 0.888123 standard
6.52611 0.0234063 standard
6.24521 0.162706 standard
6.25875 0.18783 standard
6.33257 1.0 standard
6.40909 0.8078 standard
6.41922 0.873124 standard
6.51113 0.0228241 standard
6.27866 0.106612 standard
6.29009 0.181704 standard
6.30073 0.151008 standard
6.32635 0.335373 standard
6.35255 1.00001 standard
6.3916 0.829521 standard
6.39762 0.964047 standard
6.44196 0.024829 standard
6.2992 0.119577 standard
6.30672 0.209702 standard
6.31432 0.151719 standard
6.33234 0.288091 standard
6.33926 0.474222 standard
6.34677 0.361273 standard
6.362 1.0 standard
6.39032 0.87437 standard
6.41896 0.0267092 standard
6.30947 0.118193 standard
6.31514 0.209231 standard
6.32078 0.143421 standard
6.33397 0.259754 standard
6.33938 0.413835 standard
6.34505 0.297799 standard
6.36466 1.00002 standard
6.38688 0.817864 standard
6.4076 0.0262904 standard
6.31562 0.141784 standard
6.32012 0.248834 standard
6.32471 0.166735 standard
6.33519 0.300807 standard
6.33952 0.481875 standard
6.34403 0.323053 standard
6.35461 0.253815 standard
6.35954 0.368313 standard
6.36453 0.912066 standard
6.36732 1.00007 standard
6.38486 0.954115 standard
6.40086 0.0318084 standard
6.31969 0.149797 standard
6.32345 0.262476 standard
6.32729 0.173139 standard
6.33599 0.311171 standard
6.33962 0.503383 standard
6.34338 0.32811 standard
6.35203 0.205137 standard
6.35591 0.309449 standard
6.3597 0.256597 standard
6.36898 1.00008 standard
6.38346 0.988819 standard
6.39636 0.0342392 standard
6.32255 0.1532 standard
6.32581 0.267937 standard
6.32914 0.175285 standard
6.33651 0.314135 standard
6.33967 0.511379 standard
6.34292 0.328024 standard
6.35026 0.195763 standard
6.35358 0.289664 standard
6.35692 0.20289 standard
6.36109 0.108456 standard
6.37005 1.00001 standard
6.38245 0.994519 standard
6.32376 0.153919 standard
6.32678 0.269662 standard
6.32987 0.175127 standard
6.33679 0.313962 standard
6.33972 0.513309 standard
6.34273 0.326658 standard
6.34961 0.192351 standard
6.3527 0.286571 standard
6.35578 0.192916 standard
6.37049 1.00013 standard
6.38206 0.995831 standard
6.32475 0.154921 standard
6.32759 0.270397 standard
6.33049 0.175611 standard
6.33697 0.314699 standard
6.33973 0.514264 standard
6.34255 0.326481 standard
6.34899 0.190527 standard
6.35189 0.284149 standard
6.35477 0.187606 standard
6.37087 1.00016 standard
6.38172 0.996646 standard
6.32636 0.15357 standard
6.32899 0.271758 standard
6.33156 0.175916 standard
6.33721 0.310008 standard
6.33978 0.514995 standard
6.34227 0.325211 standard
6.34791 0.185712 standard
6.35059 0.281559 standard
6.35313 0.181141 standard
6.37157 1.00021 standard
6.3812 0.997517 standard
6.32713 0.157806 standard
6.32956 0.276058 standard
6.33204 0.177781 standard
6.33741 0.317718 standard
6.33978 0.523304 standard
6.34219 0.327498 standard
6.34754 0.188658 standard
6.35001 0.284882 standard
6.35247 0.180901 standard
6.37174 1.00003 standard
6.38086 0.998368 standard
6.32772 0.153789 standard
6.33007 0.270165 standard
6.33234 0.175252 standard
6.33749 0.308714 standard
6.33978 0.511554 standard
6.34198 0.323444 standard
6.34712 0.182542 standard
6.34951 0.27755 standard
6.35175 0.177012 standard
6.37207 1.00029 standard
6.38074 0.997871 standard
6.33053 0.159168 standard
6.33236 0.280385 standard
6.33411 0.180811 standard
6.33804 0.316634 standard
6.33983 0.529188 standard
6.34153 0.33112 standard
6.34545 0.184357 standard
6.34731 0.284748 standard
6.34904 0.177004 standard
6.37305 1.00034 standard
6.37971 0.999735 standard
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