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)

Acetosyringone

Simulation outputs:

InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00257
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3
Note 1 None

Sample description:

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

Spin System Matrix

15 16 17 24 25 18 19 20 21 22 23
15 2.528 -14.9 -14.9 0 0 0 0 0 0 0 0
16 0 2.528 -14.9 0 0 0 0 0 0 0 0
17 0 0 2.528 0 0 0 0 0 0 0 0
24 0 0 0 7.232 2.0 0 0 0 0 0 0
25 0 0 0 0 7.232 0 0 0 0 0 0
18 0 0 0 0 0 3.828 -11.5 -11.5 0 0 0
19 0 0 0 0 0 0 3.828 -11.5 0 0 0
20 0 0 0 0 0 0 0 3.828 0 0 0
21 0 0 0 0 0 0 0 0 3.828 -11.5 -11.5
22 0 0 0 0 0 0 0 0 0 3.828 -11.5
23 0 0 0 0 0 0 0 0 0 0 3.828

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
2.52795 0.513187 standard
3.82809 1.0 standard
7.23246 0.341622 standard
2.52795 0.513877 standard
3.82809 1.0 standard
7.23246 0.342293 standard
2.52795 0.513767 standard
3.82809 1.0 standard
7.23246 0.341886 standard
2.52795 0.513427 standard
3.82809 1.0 standard
7.23246 0.341978 standard
2.52795 0.513146 standard
3.82809 1.0 standard
7.23246 0.342178 standard
2.52795 0.51399 standard
3.82809 1.0 standard
7.23246 0.341269 standard
2.52795 0.512937 standard
3.82809 1.0 standard
7.23246 0.342038 standard
2.52795 0.51297 standard
3.82809 1.0 standard
7.23246 0.341913 standard
2.52795 0.513498 standard
3.82809 1.0 standard
7.23246 0.341339 standard
2.52795 0.512705 standard
3.82809 1.0 standard
7.23246 0.342105 standard
2.52795 0.512633 standard
3.82809 1.0 standard
7.23246 0.342158 standard
2.52795 0.513069 standard
3.82809 1.0 standard
7.23246 0.341709 standard
2.52795 0.512722 standard
3.82809 1.0 standard
7.23246 0.342052 standard
2.52795 0.513137 standard
3.82809 1.0 standard
7.23246 0.341632 standard
2.52795 0.512938 standard
3.82809 1.0 standard
7.23246 0.341823 standard
2.52795 0.512998 standard
3.82809 1.0 standard
7.23246 0.34176 standard
2.52795 0.512974 standard
3.82809 1.0 standard
7.23246 0.341781 standard
2.52795 0.512629 standard
3.82809 1.0 standard
7.23246 0.342121 standard
2.52795 0.512721 standard
3.82809 1.0 standard
7.23246 0.342021 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