Guided Ideographic Spin System Model Optimization

Global links:

GISSMO Home

GISSMO Library

GISSMO Tutorial

GISSMO-GUI

Web Services:

Peak Search

Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

ALATIS cross link

Gateway cross link

Download simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Salicylaldehyde

Simulation outputs:

InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01679
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H
Note 1 10?11
Note 2 12?13
Note 3 benzene 7.1575

Sample description:

Compound Type Concentration
salicylaldehyde Solute Saturated1
benzene Solvent 100%
TMS Reference 10mM
Show/Hide Spin System Matrix

Spin System Matrix

10 11 12 13 14
10 6.918 7.383 0 7.409 0
11 0 6.452 7.887 0 0
12 0 0 6.795 0 0
13 0 0 0 6.697 0
14 0 0 0 0 9.146

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.
Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
(De)activate a spectrum by clicking on its legend.
PPM Amplitude Peak Type
6.43601 0.24102 standard
6.45128 0.478826 standard
6.46654 0.279642 standard
6.68947 0.476583 standard
6.70429 0.542715 standard
6.78747 0.531114 standard
6.80323 0.485961 standard
6.90387 0.286201 standard
6.91858 0.507388 standard
6.9334 0.236865 standard
9.14557 1.0 standard
-0.99807 4.1125e-05 standard
6.23579 0.0682101 standard
6.39999 0.178907 standard
6.58863 0.476355 standard
6.73794 1.0 standard
6.79478 0.625648 standard
6.893 0.267262 standard
6.97853 0.220795 standard
7.13848 0.0658743 standard
9.14557 0.729307 standard
-0.984085 1.8125e-05 standard
6.31085 0.0974071 standard
6.43211 0.253708 standard
6.5531 0.308755 standard
6.62359 0.222886 standard
6.74203 1.0 standard
6.82573 0.409331 standard
6.86797 0.311493 standard
6.94247 0.290805 standard
7.05948 0.090286 standard
9.14557 0.722113 standard
-0.977142 1.4125e-05 standard
6.34772 0.160527 standard
6.44079 0.400741 standard
6.53239 0.390938 standard
6.64278 0.330987 standard
6.73555 0.893663 standard
6.75085 0.872036 standard
6.84619 0.749253 standard
6.93192 0.444445 standard
7.02164 0.148559 standard
9.14557 1.0 standard
-0.965934 1.1125e-05 standard
6.3599 0.170047 standard
6.44297 0.415645 standard
6.52509 0.376381 standard
6.6493 0.346599 standard
6.73095 0.773946 standard
6.75651 0.739402 standard
6.8467 0.756978 standard
6.92913 0.456697 standard
7.0093 0.157593 standard
9.14557 1.0 standard
-0.965339 9.125e-06 standard
6.36953 0.176003 standard
6.44459 0.426785 standard
6.51886 0.36612 standard
6.65456 0.356542 standard
6.728 0.718411 standard
6.76018 0.682368 standard
6.84017 0.523705 standard
6.85337 0.520959 standard
6.9271 0.467633 standard
6.99954 0.165616 standard
9.14557 1.0 standard
-0.724217 2.125e-06 standard
6.41177 0.21621 standard
6.44978 0.466939 standard
6.48765 0.312258 standard
6.67709 0.431967 standard
6.71406 0.597041 standard
6.77661 0.571013 standard
6.81596 0.455597 standard
6.88374 0.331538 standard
6.9205 0.497617 standard
6.95728 0.206764 standard
9.14557 1.0 standard
-0.543102 1.125e-06 standard
6.42535 0.229584 standard
6.45075 0.473113 standard
6.4761 0.293878 standard
6.68412 0.456411 standard
6.7088 0.566172 standard
6.78256 0.548288 standard
6.80878 0.472936 standard
6.8947 0.305186 standard
6.91925 0.505123 standard
6.94386 0.222835 standard
9.14557 1.0 standard
-0.921399 1.125e-06 standard
6.43204 0.23665 standard
6.45114 0.476245 standard
6.47015 0.284838 standard
6.68749 0.468991 standard
6.70598 0.55146 standard
6.78563 0.537631 standard
6.80531 0.480994 standard
6.9004 0.293175 standard
6.91878 0.506789 standard
6.93727 0.231506 standard
9.14557 1.0 standard
6.43601 0.241019 standard
6.45128 0.478804 standard
6.46654 0.279629 standard
6.68947 0.476586 standard
6.70429 0.542699 standard
6.78747 0.531102 standard
6.80323 0.485963 standard
6.90387 0.286186 standard
6.91858 0.507383 standard
6.9334 0.236866 standard
9.14557 1.0 standard
6.43868 0.244039 standard
6.45138 0.481196 standard
6.46406 0.276216 standard
6.69081 0.482185 standard
6.7031 0.537026 standard
6.7887 0.527318 standard
6.80189 0.48967 standard
6.90615 0.281536 standard
6.91849 0.50759 standard
6.93083 0.240558 standard
9.14557 1.0 standard
6.44056 0.246228 standard
6.45142 0.480285 standard
6.46227 0.27381 standard
6.6917 0.485822 standard
6.70231 0.532838 standard
6.7896 0.524458 standard
6.8009 0.492187 standard
6.90788 0.278063 standard
6.91844 0.50835 standard
6.92894 0.243366 standard
9.14557 1.0 standard
6.44126 0.247042 standard
6.45142 0.47642 standard
6.46158 0.272787 standard
6.6921 0.487495 standard
6.70191 0.531363 standard
6.78999 0.523379 standard
6.8005 0.493262 standard
6.90853 0.277013 standard
6.91844 0.508374 standard
6.92825 0.244427 standard
9.14557 1.0 standard
6.44195 0.252521 standard
6.45148 0.479164 standard
6.46098 0.269438 standard
6.6924 0.488718 standard
6.70161 0.529791 standard
6.79029 0.522209 standard
6.8002 0.494004 standard
6.90912 0.273423 standard
6.91839 0.505317 standard
6.92766 0.249938 standard
9.14557 1.0 standard
6.44304 0.253389 standard
6.45148 0.474902 standard
6.45999 0.265918 standard
6.69294 0.489981 standard
6.70112 0.527508 standard
6.79089 0.520745 standard
6.79961 0.495651 standard
6.91011 0.269638 standard
6.91834 0.508719 standard
6.92656 0.251094 standard
9.14557 1.0 standard
6.44344 0.253617 standard
6.45148 0.471378 standard
6.4595 0.265673 standard
6.69319 0.491935 standard
6.70092 0.526562 standard
6.79108 0.519947 standard
6.79941 0.496167 standard
6.91061 0.269266 standard
6.91834 0.508777 standard
6.92617 0.251476 standard
9.14557 1.0 standard
6.44384 0.253782 standard
6.45153 0.479399 standard
6.4591 0.265451 standard
6.69339 0.49281 standard
6.70072 0.525704 standard
6.79128 0.519487 standard
6.79911 0.496903 standard
6.9109 0.268577 standard
6.91834 0.508692 standard
6.92577 0.251889 standard
9.14557 1.0 standard
6.44453 0.254281 standard
6.45153 0.473755 standard
6.45841 0.264933 standard
6.69368 0.494084 standard
6.70042 0.524 standard
6.79158 0.518181 standard
6.79882 0.497639 standard
6.9116 0.26783 standard
6.91834 0.50877 standard
6.92508 0.252662 standard
9.14557 1.0 standard
6.44562 0.259323 standard
6.45157 0.477194 standard
6.45742 0.259602 standard
6.69428 0.496522 standard
6.69993 0.521827 standard
6.79217 0.508064 standard
6.79822 0.50806 standard
6.91259 0.266472 standard
6.91834 0.508823 standard
6.92399 0.253944 standard
9.14557 1.0 standard
View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks