Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

2-Cyano-5-fluoropyridine

Simulation outputs:

InChI=1S/C6H3FN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03766
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H3FN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H
Note 1 None
Additional coupling constants
Spin Coupling constant
10 8.809
11 4.130
12 0.000

Sample description:

Compound Type Concentration
2-Cyano-5-fluoropyridine 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 7.836 8.798 2.823
11 0 8.031 0
12 0 0 8.613

Spectra

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

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PPM Amplitude Peak Type
0.241401 standard
0.243414 standard
0.489954 standard
0.504281 standard
0.27877 standard
0.263015 standard
0.485883 standard
0.49946 standard
0.466292 standard
0.447102 standard
1.00049 standard
1.00049 standard
0.0117621 standard
0.119751 standard
0.081184 standard
0.374997 standard
0.555862 standard
0.515547 standard
0.728276 standard
0.620386 standard
0.782055 standard
0.266497 standard
0.202164 standard
1.0 standard
0.954581 standard
0.0201091 standard
0.148901 standard
0.116991 standard
0.374536 standard
0.490057 standard
0.802106 standard
0.55703 standard
0.294542 standard
0.252286 standard
0.0337561 standard
1.0 standard
0.962393 standard
0.0133951 standard
0.160944 standard
0.135789 standard
0.384019 standard
0.476528 standard
0.414774 standard
0.609889 standard
0.51477 standard
0.321489 standard
0.286801 standard
0.0260861 standard
1.0 standard
0.969793 standard
0.00926913 standard
0.164924 standard
0.142527 standard
0.389228 standard
0.474037 standard
0.360374 standard
0.411164 standard
0.531831 standard
0.507339 standard
0.331666 standard
0.299063 standard
0.0223301 standard
1.00001 standard
0.972757 standard
0.00527712 standard
0.168435 standard
0.148283 standard
0.394381 standard
0.472737 standard
0.338602 standard
0.315322 standard
0.512056 standard
0.503244 standard
0.340886 standard
0.309993 standard
0.0189261 standard
1.00001 standard
0.975178 standard
0.206482 standard
0.196463 standard
0.445106 standard
0.484128 standard
0.295278 standard
0.266812 standard
0.488438 standard
0.496122 standard
0.404577 standard
0.380905 standard
0.021678 standard
1.0 standard
0.999996 standard
0.222521 standard
0.218307 standard
0.465426 standard
0.492698 standard
0.286361 standard
0.264135 standard
0.486261 standard
0.496838 standard
0.433503 standard
0.411943 standard
1.00004 standard
0.999835 standard
0.231856 standard
0.230492 standard
0.476774 standard
0.497779 standard
0.281915 standard
0.262956 standard
0.485535 standard
0.497626 standard
0.449268 standard
0.428788 standard
1.00025 standard
1.00025 standard
0.235869 standard
0.23692 standard
0.481756 standard
0.4982 standard
0.278406 standard
0.261417 standard
0.483303 standard
0.496203 standard
0.457232 standard
0.437649 standard
1.00011 standard
1.00011 standard
0.241401 standard
0.243414 standard
0.489953 standard
0.504281 standard
0.278771 standard
0.263015 standard
0.485882 standard
0.499459 standard
0.466291 standard
0.447101 standard
1.00049 standard
1.00049 standard
0.242175 standard
0.245536 standard
0.489732 standard
0.501675 standard
0.275382 standard
0.260644 standard
0.483234 standard
0.49714 standard
0.468653 standard
0.449972 standard
1.00081 standard
1.00081 standard
0.244427 standard
0.247944 standard
0.493089 standard
0.504592 standard
0.276142 standard
0.261791 standard
0.484921 standard
0.499292 standard
0.472691 standard
0.453709 standard
1.00115 standard
1.00115 standard
0.245433 standard
0.249618 standard
0.494826 standard
0.505273 standard
0.275893 standard
0.261734 standard
0.485682 standard
0.500066 standard
0.474931 standard
0.456301 standard
1.00109 standard
1.00109 standard
0.247133 standard
0.251971 standard
0.496717 standard
0.505827 standard
0.275383 standard
0.261664 standard
0.485477 standard
0.499951 standard
0.47745 standard
0.45927 standard
1.00109 standard
1.00109 standard
0.247706 standard
0.25236 standard
0.497239 standard
0.506398 standard
0.274767 standard
0.261499 standard
0.484627 standard
0.49965 standard
0.478555 standard
0.45983 standard
1.00115 standard
1.00115 standard
0.248476 standard
0.253112 standard
0.49612 standard
0.505282 standard
0.273034 standard
0.259869 standard
0.482921 standard
0.497599 standard
0.477425 standard
0.459396 standard
1.00126 standard
1.00126 standard
0.253379 standard
0.258465 standard
0.503502 standard
0.509732 standard
0.273397 standard
0.261256 standard
0.484602 standard
0.500182 standard
0.484645 standard
0.466353 standard
1.00114 standard
1.00114 standard
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