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)

Syringaldehyde

Simulation outputs:

InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01318
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
Note 1 None

Sample description:

Compound Type Concentration
syringaldehyde Solute Saturated1
DMSO Solvent 100%
TMS Reference 0.01%
Show/Hide Spin System Matrix

Spin System Matrix

14 15 16 20 21 17 18 19 22
14 3.846 -11.5 -11.5 0 0 0 0 0 0
15 0 3.846 -11.5 0 0 0 0 0 0
16 0 0 3.846 0 0 0 0 0 0
20 0 0 0 7.211 2.0 0 0 0 1.0
21 0 0 0 0 7.211 0 0 0 1.0
17 0 0 0 0 0 3.846 -11.5 -11.5 0
18 0 0 0 0 0 0 3.846 -11.5 0
19 0 0 0 0 0 0 0 3.846 0
22 0 0 0 0 0 0 0 0 9.779

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
1.0 standard
0.198245 standard
0.198112 standard
0.0621164 standard
0.099333 standard
0.0623285 standard
1.125e-06 standard
1.0 standard
0.200125 standard
0.200017 standard
0.061841 standard
0.099143 standard
0.06177 standard
1.0 standard
0.20063 standard
0.20072 standard
0.061707 standard
0.0989913 standard
0.0618782 standard
1.0 standard
0.200393 standard
0.200498 standard
0.0615311 standard
0.0990226 standard
0.0620141 standard
1.0 standard
0.200606 standard
0.200409 standard
0.0616716 standard
0.099009 standard
0.0617176 standard
1.0 standard
0.200396 standard
0.200386 standard
0.0616588 standard
0.098901 standard
0.0616948 standard
1.0 standard
0.199732 standard
0.199749 standard
0.0621218 standard
0.099294 standard
0.0620343 standard
1.0 standard
0.201411 standard
0.201268 standard
0.0612556 standard
0.098702 standard
0.0612865 standard
1.0 standard
0.201116 standard
0.200745 standard
0.0620514 standard
0.099147 standard
0.0619816 standard
1.0 standard
0.198404 standard
0.198266 standard
0.0622207 standard
0.099291 standard
0.0621476 standard
1.0 standard
0.199966 standard
0.199545 standard
0.0612933 standard
0.098748 standard
0.0614144 standard
1.0 standard
0.198291 standard
0.19803 standard
0.0631034 standard
0.099967 standard
0.0629745 standard
1.0 standard
0.202345 standard
0.202109 standard
0.060308 standard
0.0987721 standard
0.0630459 standard
1.0 standard
0.198711 standard
0.198684 standard
0.0607836 standard
0.09834 standard
0.0607923 standard
1.0 standard
0.201416 standard
0.201336 standard
0.0624619 standard
0.09958 standard
0.0624832 standard
1.0 standard
0.198448 standard
0.198477 standard
0.060511 standard
0.098097 standard
0.0605688 standard
1.0 standard
0.195764 standard
0.195839 standard
0.0622897 standard
0.099345 standard
0.0622437 standard
1.0 standard
0.201614 standard
0.201675 standard
0.0627062 standard
0.099476 standard
0.0626246 standard
1.0 standard
0.20701 standard
0.206955 standard
0.0606314 standard
0.098256 standard
0.0605692 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