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)

2-[(4-Fluorophenyl)thio]acetonitrile

Simulation outputs:

InChI=1S/C8H6FNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.16482
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H6FNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
Note 1 16,17 missing (saturated?)
Additional coupling constants
Spin Coupling constant
12 5.229
13 5.229
14 8.272
15 8.272

Sample description:

Compound Type Concentration
2-[(4-Fluorophenyl)thio]acetonitrile 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
12 7.654 1.5 8.824 0 0 0
13 0 7.654 0 8.824 0 0
14 0 0 7.208 1.5 0 0
15 0 0 0 7.208 0 0
16 0 0 0 0 4.021 12.37
17 0 0 0 0 0 4.02

Spectra

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

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PPM Amplitude Peak Type
1.00087 standard
0.21722 standard
0.409853 standard
0.223942 standard
0.230025 standard
0.249051 standard
0.243721 standard
0.223446 standard
1.0 standard
0.121166 standard
0.327381 standard
0.260438 standard
0.254379 standard
0.248716 standard
0.155891 standard
0.124984 standard
1.0 standard
0.147068 standard
0.349227 standard
0.233416 standard
0.236243 standard
0.245069 standard
0.179339 standard
0.151898 standard
1.0 standard
0.163021 standard
0.363855 standard
0.229509 standard
0.233594 standard
0.244941 standard
0.194056 standard
0.168288 standard
1.0 standard
0.168422 standard
0.36856 standard
0.228051 standard
0.232471 standard
0.244623 standard
0.199027 standard
0.173814 standard
1.0 standard
0.17284 standard
0.37162 standard
0.226901 standard
0.231576 standard
0.244324 standard
0.202887 standard
0.178288 standard
1.0001 standard
0.194646 standard
0.390609 standard
0.223587 standard
0.229514 standard
0.245206 standard
0.223196 standard
0.200334 standard
1.00022 standard
0.203457 standard
0.400038 standard
0.22335 standard
0.229535 standard
0.246424 standard
0.231634 standard
0.209215 standard
1.00039 standard
0.209166 standard
0.407157 standard
0.224202 standard
0.230409 standard
0.248186 standard
0.237061 standard
0.215095 standard
1.00061 standard
0.214079 standard
0.409583 standard
0.223489 standard
0.229617 standard
0.248536 standard
0.241039 standard
0.220189 standard
1.00087 standard
0.217221 standard
0.409866 standard
0.223941 standard
0.230025 standard
0.249053 standard
0.243723 standard
0.223446 standard
1.00119 standard
0.219832 standard
0.416606 standard
0.224548 standard
0.230554 standard
0.250803 standard
0.246774 standard
0.226331 standard
1.00136 standard
0.222779 standard
0.422068 standard
0.224223 standard
0.229949 standard
0.250955 standard
0.250249 standard
0.229619 standard
1.00154 standard
0.222955 standard
0.41383 standard
0.224983 standard
0.230702 standard
0.250906 standard
0.249176 standard
0.229193 standard
1.00194 standard
0.224823 standard
0.421572 standard
0.226446 standard
0.232763 standard
0.253095 standard
0.2517 standard
0.231162 standard
1.00215 standard
0.224882 standard
0.420539 standard
0.227168 standard
0.233592 standard
0.254042 standard
0.251529 standard
0.231137 standard
1.00238 standard
0.23018 standard
0.429916 standard
0.229053 standard
0.235461 standard
0.256122 standard
0.257719 standard
0.236668 standard
0.00893596 standard
1.00393 standard
0.00893596 standard
0.233075 standard
0.430109 standard
0.233186 standard
0.239671 standard
0.26034 standard
0.260246 standard
0.239539 standard
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