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)

1H-Benzotriazole

Simulation outputs:

InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.06817
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
Note 1 12,13?10,11

Sample description:

Compound Type Concentration
1H-Benzotriazole Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
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Spin System Matrix

10 11 12 13
10 7.546 7.0 8.954 1.032
11 0 7.546 1.7 8.632
12 0 0 7.95 0
13 0 0 0 7.95

Spectra

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

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PPM Amplitude Peak Type
0.213769 standard
0.929349 standard
0.822939 standard
0.853555 standard
1.00011 standard
0.238657 standard
0.240337 standard
0.94801 standard
0.904204 standard
0.870308 standard
0.874357 standard
0.219971 standard
0.320173 standard
0.416537 standard
0.496802 standard
1.0 standard
0.414509 standard
0.42018 standard
0.978104 standard
0.499824 standard
0.419131 standard
0.306307 standard
0.46716 standard
0.548214 standard
0.605826 standard
1.0 standard
0.312149 standard
0.320347 standard
0.968404 standard
0.630677 standard
0.562633 standard
0.442662 standard
0.565955 standard
0.615249 standard
0.681905 standard
1.0 standard
0.283668 standard
0.292077 standard
0.962311 standard
0.716559 standard
0.636063 standard
0.534431 standard
0.603214 standard
0.637764 standard
0.705153 standard
1.0 standard
0.275396 standard
0.284371 standard
0.96144 standard
0.743219 standard
0.66165 standard
0.568781 standard
0.144899 standard
0.634874 standard
0.658435 standard
0.724674 standard
1.0 standard
0.269503 standard
0.278642 standard
0.960712 standard
0.763637 standard
0.683401 standard
0.599325 standard
0.151465 standard
0.182785 standard
0.80038 standard
0.755766 standard
0.807233 standard
1.00001 standard
0.247945 standard
0.256148 standard
0.951919 standard
0.849811 standard
0.794433 standard
0.756193 standard
0.18811 standard
0.197426 standard
0.865878 standard
0.79734 standard
0.833925 standard
1.00013 standard
0.244781 standard
0.249307 standard
0.941883 standard
0.87821 standard
0.83573 standard
0.818473 standard
0.20495 standard
0.205081 standard
0.897048 standard
0.815345 standard
0.842747 standard
1.00027 standard
0.242154 standard
0.245412 standard
0.948343 standard
0.890211 standard
0.859632 standard
0.850459 standard
0.212138 standard
0.211664 standard
0.916289 standard
0.831227 standard
0.85763 standard
1.00005 standard
0.241576 standard
0.243772 standard
0.943868 standard
0.901874 standard
0.871739 standard
0.870952 standard
0.216034 standard
0.213772 standard
0.929348 standard
0.822942 standard
0.853559 standard
1.00011 standard
0.23866 standard
0.24034 standard
0.948011 standard
0.904206 standard
0.870309 standard
0.874358 standard
0.219973 standard
0.217632 standard
0.93789 standard
0.836961 standard
0.856252 standard
1.00029 standard
0.23928 standard
0.240196 standard
0.946369 standard
0.90851 standard
0.881274 standard
0.893234 standard
0.224311 standard
0.219356 standard
0.943012 standard
0.836219 standard
0.86542 standard
1.00032 standard
0.239144 standard
0.240736 standard
0.942013 standard
0.912743 standard
0.887142 standard
0.892612 standard
0.225785 standard
0.221171 standard
0.946658 standard
0.845921 standard
0.87354 standard
1.00028 standard
0.236056 standard
0.241349 standard
0.94084 standard
0.910257 standard
0.88641 standard
0.886762 standard
0.23029 standard
0.221857 standard
0.961693 standard
0.860426 standard
0.869551 standard
1.0003 standard
0.239173 standard
0.242675 standard
0.960552 standard
0.912974 standard
0.901344 standard
0.901369 standard
0.231001 standard
0.223166 standard
0.974057 standard
0.861052 standard
0.884947 standard
1.00032 standard
0.238938 standard
0.244522 standard
0.961097 standard
0.914869 standard
0.9113 standard
0.90184 standard
0.232595 standard
0.226179 standard
0.980063 standard
0.861668 standard
0.884374 standard
1.00081 standard
0.237116 standard
0.247817 standard
0.95703 standard
0.917088 standard
0.914891 standard
0.919775 standard
0.234239 standard
0.236487 standard
1.00029 standard
0.875316 standard
0.875341 standard
1.0003 standard
0.236532 standard
0.240534 standard
0.966957 standard
0.92207 standard
0.925744 standard
0.94294 standard
0.237985 standard
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