Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Carbazole

Simulation outputs:

InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01616
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H
Note 1 qm for shifts
Note 2 contaminant 2.9623

Sample description:

Compound Type Concentration
carbazole Solute Saturated1
CDCl3 Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

14 16 20 18 19 15 17 21
14 7.179 7.711 0 7.876 0 0 0 0
16 0 7.386 7.711 0 0 0 0 0
20 0 0 7.512 0 0 0 0 0
18 0 0 0 8.116 0 0 0 0
19 0 0 0 0 8.116 7.876 0 0
15 0 0 0 0 0 7.179 7.711 0
17 0 0 0 0 0 0 7.386 7.711
21 0 0 0 0 0 0 0 7.512

Spectra

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

Help

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PPM Amplitude Peak Type
1.125e-06 standard
0.431097 standard
0.888011 standard
0.494998 standard
0.445649 standard
0.894127 standard
0.487338 standard
1.00027 standard
0.793228 standard
0.897186 standard
0.89728 standard
6.9125e-05 standard
0.071021 standard
0.107759 standard
0.178568 standard
0.287332 standard
0.336754 standard
0.38238 standard
1.0 standard
0.769318 standard
0.639957 standard
0.0830681 standard
0.464689 standard
0.336091 standard
3.7125e-05 standard
0.139528 standard
0.345106 standard
0.610586 standard
0.831261 standard
1.0 standard
0.192596 standard
0.0436781 standard
0.61332 standard
0.479898 standard
2.1125e-05 standard
0.167597 standard
0.4241 standard
0.435401 standard
0.380184 standard
0.652284 standard
1.0 standard
0.225531 standard
0.0196061 standard
0.644452 standard
0.531905 standard
1.8125e-05 standard
0.207833 standard
0.524497 standard
0.460178 standard
0.373249 standard
0.708992 standard
1.0 standard
0.285423 standard
0.740461 standard
0.621921 standard
1.5125e-05 standard
0.22832 standard
0.572231 standard
0.473091 standard
0.366952 standard
0.709925 standard
0.621722 standard
1.0 standard
0.324397 standard
0.761853 standard
0.653693 standard
4.125e-06 standard
0.325007 standard
0.75073 standard
0.495834 standard
0.382213 standard
0.775692 standard
0.475885 standard
1.00001 standard
0.561522 standard
0.823109 standard
0.762315 standard
2.125e-06 standard
0.375714 standard
0.824169 standard
0.497005 standard
0.411981 standard
0.835596 standard
0.477754 standard
1.00001 standard
0.678518 standard
0.866058 standard
0.822285 standard
1.125e-06 standard
0.405389 standard
0.864179 standard
0.499987 standard
0.432274 standard
0.87131 standard
0.483187 standard
1.00001 standard
0.748032 standard
0.892964 standard
0.859314 standard
1.125e-06 standard
0.431108 standard
0.888035 standard
0.494932 standard
0.44549 standard
0.89422 standard
0.487296 standard
1.00027 standard
0.793104 standard
0.89749 standard
0.897507 standard
1.125e-06 standard
0.443461 standard
0.904766 standard
0.497632 standard
0.455624 standard
0.910438 standard
0.491198 standard
1.00001 standard
0.823766 standard
0.912393 standard
0.912312 standard
0.452964 standard
0.916741 standard
0.50016 standard
0.463504 standard
0.923324 standard
0.494456 standard
1.00057 standard
0.847535 standard
0.924669 standard
0.924582 standard
0.456296 standard
0.921101 standard
0.500948 standard
0.465959 standard
0.926237 standard
0.494942 standard
1.00001 standard
0.85572 standard
0.92825 standard
0.928134 standard
0.459767 standard
0.927026 standard
0.501427 standard
0.468045 standard
0.931032 standard
0.495912 standard
1.00001 standard
0.864616 standard
0.931852 standard
0.931961 standard
0.465686 standard
0.932963 standard
0.502161 standard
0.473138 standard
0.938182 standard
0.498178 standard
1.00001 standard
0.878799 standard
0.938061 standard
0.938288 standard
0.46831 standard
0.935978 standard
0.503361 standard
0.475497 standard
0.941549 standard
0.498526 standard
1.00001 standard
0.884824 standard
0.942221 standard
0.942165 standard
0.470147 standard
0.942624 standard
0.504114 standard
0.477239 standard
0.944271 standard
0.49925 standard
1.00001 standard
0.890096 standard
0.944891 standard
0.944852 standard
0.474029 standard
0.947162 standard
0.505061 standard
0.48052 standard
0.949319 standard
0.500573 standard
1.00001 standard
0.899918 standard
0.949677 standard
0.949531 standard
0.480145 standard
0.953501 standard
0.506476 standard
0.485278 standard
0.956589 standard
0.502895 standard
1.00001 standard
0.914518 standard
0.956847 standard
0.95685 standard
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