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)

4-Ethylphenol

Simulation outputs:

InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01207
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
Note 1 17,18?15,16
Note 2 benzene 7.1582

Sample description:

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

Spin System Matrix

10 11 12 13 14 17 15 16 18
10 1.068 -12.5 -12.5 7.566 7.566 0 0 0 0
11 0 1.068 -12.5 7.566 7.566 0 0 0 0
12 0 0 1.068 7.566 7.566 0 0 0 0
13 0 0 0 2.399 -12.4 0 0 0 0
14 0 0 0 0 2.399 0 0 0 0
17 0 0 0 0 0 6.882 8.083 0 0
15 0 0 0 0 0 0 6.518 0 0
16 0 0 0 0 0 0 0 6.518 8.083
18 0 0 0 0 0 0 0 0 6.882

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
1.05286 0.508261 standard
1.06798 1.00066 standard
1.0831 0.508438 standard
2.37656 0.173499 standard
2.39169 0.499392 standard
2.4068 0.50391 standard
2.42191 0.174143 standard
6.50999 0.64391 standard
6.52615 0.688792 standard
6.8742 0.689109 standard
6.89036 0.643593 standard
0.872013 0.281003 standard
1.06152 0.779048 standard
1.23892 0.519578 standard
2.12848 0.185336 standard
2.15169 0.181608 standard
2.31345 0.416881 standard
2.50422 0.32342 standard
2.68141 0.08286 standard
2.71532 0.076732 standard
6.39119 0.355278 standard
6.59313 1.0 standard
6.80723 0.999489 standard
7.00922 0.35634 standard
0.938078 0.387809 standard
1.0631 0.970279 standard
1.18672 0.578242 standard
2.22043 0.203719 standard
2.34146 0.489229 standard
2.4676 0.420561 standard
2.59198 0.116968 standard
6.43893 0.495052 standard
6.57356 0.999723 standard
6.8268 1.0 standard
6.96153 0.494526 standard
0.970884 0.423465 standard
1.06491 1.00001 standard
1.15872 0.567493 standard
2.26297 0.201448 standard
2.35574 0.502385 standard
2.44997 0.444679 standard
2.545 0.132823 standard
6.46093 0.53585 standard
6.56185 0.911923 standard
6.8385 0.911742 standard
6.93953 0.536333 standard
0.981876 0.432333 standard
1.06552 1.00001 standard
1.14905 0.560346 standard
2.27749 0.198713 standard
2.36039 0.503992 standard
2.44411 0.450361 standard
2.52856 0.137523 standard
6.46796 0.5455 standard
6.55769 0.87659 standard
6.84267 0.876398 standard
6.93249 0.546114 standard
0.990602 0.440574 standard
1.06595 1.0 standard
1.14128 0.555223 standard
2.28919 0.196732 standard
2.36413 0.505783 standard
2.4395 0.456261 standard
2.51536 0.14156 standard
6.47341 0.554922 standard
6.55422 0.84999 standard
6.84614 0.850512 standard
6.92694 0.555437 standard
1.02975 0.477852 standard
1.06752 1.0 standard
1.10533 0.532149 standard
2.3432 0.186305 standard
2.381 0.506518 standard
2.41879 0.484371 standard
2.4566 0.158592 standard
6.49691 0.601576 standard
6.53736 0.745621 standard
6.863 0.745337 standard
6.90345 0.601577 standard
1.04266 0.495288 standard
1.06782 1.00001 standard
1.09301 0.517053 standard
2.3617 0.177705 standard
2.38685 0.504132 standard
2.41208 0.495113 standard
2.43726 0.167792 standard
6.50434 0.620905 standard
6.53121 0.715513 standard
6.86915 0.715246 standard
6.89611 0.62033 standard
1.04902 0.503014 standard
1.06792 1.00003 standard
1.08684 0.509951 standard
2.37096 0.176301 standard
2.38987 0.497037 standard
2.40876 0.501003 standard
2.42766 0.172846 standard
6.50791 0.629559 standard
6.52804 0.698805 standard
6.87232 0.698795 standard
6.89255 0.629087 standard
1.05286 0.508077 standard
1.06798 1.00066 standard
1.0831 0.50833 standard
2.37656 0.17346 standard
2.39169 0.499482 standard
2.4068 0.503666 standard
2.42191 0.1741 standard
6.50999 0.643102 standard
6.52615 0.688733 standard
6.8742 0.688467 standard
6.89036 0.643577 standard
1.05542 0.508827 standard
1.06798 1.00094 standard
1.08062 0.51024 standard
2.38028 0.173929 standard
2.39288 0.499278 standard
2.40551 0.505399 standard
2.41809 0.174489 standard
6.51138 0.649745 standard
6.52486 0.683434 standard
6.87549 0.682594 standard
6.88898 0.650352 standard
1.05723 0.510929 standard
1.06798 1.00128 standard
1.07884 0.510872 standard
2.383 0.174851 standard
2.39379 0.502468 standard
2.40456 0.50389 standard
2.41537 0.174208 standard
6.51237 0.659134 standard
6.52397 0.677896 standard
6.87648 0.677999 standard
6.88799 0.658751 standard
1.05792 0.508406 standard
1.06803 1.0 standard
1.07812 0.50959 standard
2.38404 0.173274 standard
2.39414 0.50163 standard
2.4042 0.502563 standard
2.41433 0.173961 standard
6.51277 0.656604 standard
6.52357 0.673745 standard
6.87678 0.673401 standard
6.88759 0.657208 standard
1.05859 0.509406 standard
1.06803 1.0 standard
1.07747 0.509494 standard
2.38499 0.173905 standard
2.39443 0.501345 standard
2.4039 0.502468 standard
2.41334 0.173938 standard
6.51316 0.660863 standard
6.52328 0.66983 standard
6.87718 0.669147 standard
6.88724 0.659935 standard
1.05963 0.508984 standard
1.06803 1.0 standard
1.07643 0.509189 standard
2.38657 0.173824 standard
2.39496 0.502812 standard
2.40334 0.502359 standard
2.41175 0.17379 standard
6.51376 0.66224 standard
6.52268 0.668178 standard
6.87767 0.66858 standard
6.8867 0.661716 standard
1.06008 0.508934 standard
1.06803 1.0 standard
1.07599 0.509121 standard
2.38722 0.174167 standard
2.39518 0.502266 standard
2.40311 0.502309 standard
2.41106 0.173797 standard
6.51396 0.662766 standard
6.52248 0.666649 standard
6.87792 0.665183 standard
6.8864 0.662632 standard
1.06047 0.508607 standard
1.06803 1.0 standard
1.07559 0.508699 standard
2.38781 0.174118 standard
2.39538 0.502175 standard
2.40291 0.502132 standard
2.41046 0.173703 standard
6.51416 0.663104 standard
6.52229 0.666063 standard
6.87817 0.666337 standard
6.8862 0.662708 standard
1.06117 0.50863 standard
1.06803 1.0 standard
1.07495 0.508493 standard
2.38885 0.173694 standard
2.39567 0.501526 standard
2.40258 0.50289 standard
2.40947 0.173526 standard
6.51455 0.663327 standard
6.52189 0.666192 standard
6.87847 0.666751 standard
6.8858 0.66286 standard
1.06226 0.50802 standard
1.06803 1.0 standard
1.07388 0.509626 standard
2.39039 0.174005 standard
2.39624 0.50297 standard
2.40202 0.501148 standard
2.40783 0.174105 standard
6.51515 0.664599 standard
6.52129 0.665071 standard
6.87906 0.664791 standard
6.88526 0.661327 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