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)

4-Fluorobenzonitrile

Simulation outputs:

InChI=1S/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.10887
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H
Note 1 19F coupling
Additional coupling constants
Spin Coupling constant
10 5.143
11 5.143
12 7.978
13 7.978

Sample description:

Compound Type Concentration
4-Fluorobenzonitrile 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 13
10 7.845 1.5 9.546 0
11 0 7.845 0 9.546
12 0 0 7.322 1.5
13 0 0 0 7.322

Spectra

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

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PPM Amplitude Peak Type
0.659888 standard
0.990497 standard
1.00032 standard
0.684037 standard
0.702981 standard
0.741245 standard
0.718997 standard
0.678642 standard
0.434365 standard
1.0 standard
0.848279 standard
0.850134 standard
0.859376 standard
0.510464 standard
0.447486 standard
0.507151 standard
1.0 standard
0.780802 standard
0.793605 standard
0.81859 standard
0.577712 standard
0.522855 standard
0.546614 standard
1.0 standard
0.754472 standard
0.770351 standard
0.79843 standard
0.614359 standard
0.563346 standard
0.559928 standard
1.00001 standard
0.745708 standard
0.761795 standard
0.790807 standard
0.626773 standard
0.577053 standard
0.571808 standard
0.923778 standard
1.0 standard
0.739446 standard
0.756238 standard
0.786109 standard
0.63776 standard
0.589103 standard
0.624056 standard
0.958997 standard
1.0 standard
0.711543 standard
0.729939 standard
0.763851 standard
0.68693 standard
0.641764 standard
0.642691 standard
0.975981 standard
1.00002 standard
0.699788 standard
0.71949 standard
0.754143 standard
0.702754 standard
0.659133 standard
0.651653 standard
0.979817 standard
1.00005 standard
0.696332 standard
0.715822 standard
0.751553 standard
0.712674 standard
0.670307 standard
0.661573 standard
0.984514 standard
1.00011 standard
0.692042 standard
0.712429 standard
0.747812 standard
0.721386 standard
0.678545 standard
0.659865 standard
0.9905 standard
1.00032 standard
0.684015 standard
0.702959 standard
0.741224 standard
0.718976 standard
0.678619 standard
0.673426 standard
0.990865 standard
1.00001 standard
0.687944 standard
0.705502 standard
0.746712 standard
0.735841 standard
0.696793 standard
0.670513 standard
0.996885 standard
1.00013 standard
0.67876 standard
0.696996 standard
0.736423 standard
0.727903 standard
0.689153 standard
0.681654 standard
0.995973 standard
1.00027 standard
0.689896 standard
0.708082 standard
0.74646 standard
0.741154 standard
0.701745 standard
0.676169 standard
0.997258 standard
1.00009 standard
0.681722 standard
0.699729 standard
0.73848 standard
0.734583 standard
0.694979 standard
0.674963 standard
1.00062 standard
1.00031 standard
0.674502 standard
0.69374 standard
0.733245 standard
0.728831 standard
0.689003 standard
0.674822 standard
1.0 standard
0.994032 standard
0.671795 standard
0.690591 standard
0.729734 standard
0.733137 standard
0.693764 standard
0.676461 standard
0.999117 standard
1.0 standard
0.678202 standard
0.697105 standard
0.737135 standard
0.737134 standard
0.697105 standard
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