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)

Dibenzofuran

Simulation outputs:

InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01055
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
Note 1 21,20?18,19
Note 2 15,17?14,16

Sample description:

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

Spin System Matrix

15 17 19 21 14 16 18 20
15 7.339 7.496 1.191 7.816 0 0 0 0
17 0 7.452 8.426 1.191 0 0 0 0
19 0 0 7.569 0 0 0 0 0
21 0 0 0 7.951 0 0 0 0
14 0 0 0 0 7.339 7.496 1.191 7.816
16 0 0 0 0 0 7.452 8.426 1.191
18 0 0 0 0 0 0 7.569 0
20 0 0 0 0 0 0 0 7.951

Spectra

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

Help

To zoom into a region, draw a box around it.
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Hover over the x/y-axis hold down left-button to move around the spectra.
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PPM Amplitude Peak Type
1.125e-06 standard
0.373452 standard
0.844285 standard
0.532899 standard
0.531478 standard
0.437694 standard
0.443327 standard
0.854582 standard
0.460989 standard
1.0 standard
0.999279 standard
0.709432 standard
0.701606 standard
0.897032 standard
0.900144 standard
0.848179 standard
0.844925 standard
3.3125e-05 standard
0.0248701 standard
0.0589171 standard
0.128021 standard
0.235259 standard
1.0 standard
0.329295 standard
0.0982991 standard
0.263934 standard
0.183268 standard
0.199076 standard
0.144915 standard
2.6125e-05 standard
0.063124 standard
0.107105 standard
0.241589 standard
0.441275 standard
0.419904 standard
1.0 standard
0.969355 standard
0.885943 standard
0.079539 standard
0.0503491 standard
0.467753 standard
0.338851 standard
0.239235 standard
0.315751 standard
1.6125e-05 standard
0.0889733 standard
0.125473 standard
0.291173 standard
0.454874 standard
0.528598 standard
0.594713 standard
0.645633 standard
0.728956 standard
1.0 standard
0.188919 standard
0.122152 standard
0.0257531 standard
0.0703561 standard
0.503891 standard
0.416158 standard
0.378483 standard
1.3125e-05 standard
0.103863 standard
0.137891 standard
0.326401 standard
0.440033 standard
0.35016 standard
0.568607 standard
0.541441 standard
0.616055 standard
0.685891 standard
1.0 standard
0.215884 standard
0.151382 standard
0.0202121 standard
0.0570913 standard
0.532597 standard
0.466226 standard
0.414647 standard
1.1125e-05 standard
0.117868 standard
0.149283 standard
0.360838 standard
0.4504 standard
0.569542 standard
0.544432 standard
0.600739 standard
0.657046 standard
1.0 standard
0.614761 standard
0.242423 standard
0.180486 standard
0.045278 standard
0.561846 standard
0.511158 standard
0.412211 standard
0.445438 standard
4.125e-06 standard
0.266373 standard
0.284056 standard
0.691845 standard
0.715589 standard
0.543436 standard
0.553864 standard
0.405952 standard
0.423873 standard
0.772635 standard
0.448061 standard
1.00002 standard
0.97179 standard
0.523766 standard
0.489543 standard
0.823497 standard
0.823361 standard
0.745532 standard
0.739319 standard
2.125e-06 standard
0.338943 standard
0.784418 standard
0.793753 standard
0.532008 standard
0.532065 standard
0.434309 standard
0.823931 standard
0.452399 standard
1.0 standard
0.993285 standard
0.641216 standard
0.625468 standard
0.86903 standard
0.872865 standard
0.807398 standard
0.803162 standard
1.125e-06 standard
0.363936 standard
0.368346 standard
0.845057 standard
0.533197 standard
0.531524 standard
0.438047 standard
0.443774 standard
0.855014 standard
0.461636 standard
1.0 standard
0.999858 standard
0.709928 standard
0.702155 standard
0.890533 standard
0.894182 standard
0.849206 standard
0.845892 standard
1.125e-06 standard
0.394136 standard
0.87366 standard
0.527351 standard
0.523745 standard
0.46294 standard
0.871156 standard
0.473354 standard
0.997978 standard
1.00001 standard
0.754164 standard
0.749775 standard
0.924975 standard
0.88422 standard
0.403403 standard
0.406949 standard
0.895057 standard
0.530563 standard
0.467735 standard
0.890342 standard
0.476358 standard
0.997912 standard
1.0 standard
0.804456 standard
0.918783 standard
0.921531 standard
0.886152 standard
0.883901 standard
0.436878 standard
0.911055 standard
0.522074 standard
0.474514 standard
0.902323 standard
0.471073 standard
0.467207 standard
0.998665 standard
1.0 standard
0.811136 standard
0.808121 standard
0.928548 standard
0.903728 standard
0.900839 standard
0.442444 standard
0.928913 standard
0.52252 standard
0.47784 standard
0.909621 standard
0.48516 standard
0.998676 standard
1.0001 standard
0.821648 standard
0.818287 standard
0.919456 standard
0.921455 standard
0.934026 standard
0.424535 standard
0.428532 standard
0.920745 standard
0.515088 standard
0.473096 standard
0.901465 standard
0.467203 standard
0.463193 standard
1.00001 standard
0.841608 standard
0.925598 standard
0.897997 standard
0.894885 standard
0.445583 standard
0.449137 standard
0.944559 standard
0.532979 standard
0.474706 standard
0.478222 standard
0.930102 standard
0.48474 standard
0.481097 standard
0.997601 standard
1.00009 standard
0.858571 standard
0.855687 standard
0.930428 standard
0.933622 standard
0.965732 standard
0.468477 standard
0.932131 standard
0.515259 standard
0.479485 standard
0.943115 standard
0.485628 standard
0.998082 standard
1.00003 standard
0.865366 standard
0.862945 standard
0.934401 standard
0.9369 standard
0.972323 standard
0.454548 standard
0.93654 standard
0.515393 standard
0.480765 standard
0.91735 standard
0.486527 standard
1.00002 standard
0.871004 standard
0.939467 standard
0.93936 standard
0.46049 standard
0.942591 standard
0.515638 standard
0.484255 standard
0.925752 standard
0.489563 standard
0.99873 standard
1.00012 standard
0.882466 standard
0.880531 standard
0.943219 standard
0.945337 standard
0.94556 standard
0.94344 standard
0.467694 standard
0.930253 standard
0.514708 standard
0.487584 standard
0.933714 standard
0.49254 standard
1.00047 standard
0.900018 standard
0.953717 standard
0.954266 standard
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