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-Methylbenzyl-alcohol

Simulation outputs:

InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01895
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
Note 1 13,14?15,16

Sample description:

Compound Type Concentration
4-methylbenzyl alcohol Solute Saturated1
CDCl3 Solvent 100%
TMS Reference 0.5%
Show/Hide Spin System Matrix

Spin System Matrix

10 11 12 13 15 16 14 17 18
10 2.346 -14.9 -14.9 1.0 0 0 1.0 0 0
11 0 2.346 -14.9 1.0 0 0 1.0 0 0
12 0 0 2.346 1.0 0 0 1.0 0 0
13 0 0 0 7.245 7.497 0.1 2.0 0 0
15 0 0 0 0 7.165 2.0 0.1 0 0
16 0 0 0 0 0 7.165 7.497 0 0
14 0 0 0 0 0 0 7.245 0 0
17 0 0 0 0 0 0 0 4.632 -12.4
18 0 0 0 0 0 0 0 0 4.632

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
1.00003 standard
0.770456 standard
0.297673 standard
0.409162 standard
0.355217 standard
0.261184 standard
0.78094 standard
0.572841 standard
1.0 standard
0.87677 standard
0.648463 standard
1.0 standard
1.0 standard
0.745215 standard
0.122372 standard
0.92756 standard
1.0 standard
0.747748 standard
0.133057 standard
0.819159 standard
1.0 standard
0.750216 standard
0.143442 standard
0.733286 standard
0.136249 standard
1.00002 standard
0.763716 standard
0.221562 standard
0.49607 standard
0.432708 standard
0.200096 standard
1.00003 standard
0.767018 standard
0.260514 standard
0.444896 standard
0.386457 standard
0.231724 standard
1.00005 standard
0.770112 standard
0.28384 standard
0.42218 standard
0.365973 standard
0.251012 standard
1.00003 standard
0.770732 standard
0.297861 standard
0.409167 standard
0.355408 standard
0.261252 standard
1.0 standard
0.768774 standard
0.305396 standard
0.399111 standard
0.345108 standard
0.269386 standard
1.0 standard
0.773046 standard
0.313566 standard
0.394897 standard
0.342141 standard
0.274406 standard
1.0 standard
0.772715 standard
0.316277 standard
0.391187 standard
0.340261 standard
0.277121 standard
1.0 standard
0.770083 standard
0.317513 standard
0.388548 standard
0.33721 standard
0.277055 standard
1.0 standard
0.776131 standard
0.323961 standard
0.387516 standard
0.33798 standard
0.28405 standard
1.0 standard
0.76995 standard
0.323246 standard
0.383079 standard
0.331276 standard
0.282202 standard
1.0 standard
0.769809 standard
0.325337 standard
0.382328 standard
0.329015 standard
0.284283 standard
1.0 standard
0.776108 standard
0.329524 standard
0.380796 standard
0.332494 standard
0.288384 standard
1.0 standard
0.766516 standard
0.328222 standard
0.374289 standard
0.326421 standard
0.28923 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