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

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)

5-(Tert-butyl)-2-methyl-3-furoic acid

Simulation outputs:

InChI=1S/C10H14O3/c1-6-7(9(11)12)5-8(13-6)10(2,3)4/h5H,1-4H3,(H,11,12) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01323
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H14O3/c1-6-7(9(11)12)5-8(13-6)10(2,3)4/h5H,1-4H3,(H,11,12)
Note 1 None

Sample description:

Compound Type Concentration
5-(Tert-butyl)-2-methyl-3-furoic acid Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
Show/Hide Spin System Matrix

Spin System Matrix

14 15 16 17 18 19 20 21 22 23 24 25 26
14 2.435 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0
15 0 2.435 -14.0 0 0 0 0 0 0 0 0 0 0
16 0 0 2.435 0 0 0 0 0 0 0 0 0 0
17 0 0 0 1.236 -14.0 -14.0 0 0 0 0 0 0 0
18 0 0 0 0 1.236 -14.0 0 0 0 0 0 0 0
19 0 0 0 0 0 1.236 0 0 0 0 0 0 0
20 0 0 0 0 0 0 1.236 -14.0 -14.0 0 0 0 0
21 0 0 0 0 0 0 0 1.236 -14.0 0 0 0 0
22 0 0 0 0 0 0 0 0 1.236 0 0 0 0
23 0 0 0 0 0 0 0 0 0 1.236 -14.0 -14.0 0
24 0 0 0 0 0 0 0 0 0 0 1.236 -14.0 0
25 0 0 0 0 0 0 0 0 0 0 0 1.236 0
26 0 0 0 0 0 0 0 0 0 0 0 0 6.16

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
1.23546 1.0 standard
2.43472 0.333866 standard
6.15976 0.110613 standard
1.23546 1.0 standard
2.43471 0.334168 standard
6.15976 0.111148 standard
1.23546 1.0 standard
2.43472 0.33375 standard
6.15976 0.111194 standard
1.23546 1.0 standard
2.43472 0.333632 standard
6.15976 0.111157 standard
1.23546 1.0 standard
2.43472 0.333416 standard
6.15976 0.111326 standard
1.23546 1.0 standard
2.43472 0.333544 standard
6.15976 0.111161 standard
1.23546 1.0 standard
2.43472 0.333454 standard
6.15976 0.111106 standard
1.23546 1.0 standard
2.43472 0.333399 standard
6.15976 0.11112 standard
1.23546 1.0 standard
2.43472 0.333375 standard
6.15976 0.111124 standard
1.23546 1.0 standard
2.43472 0.33347 standard
6.15976 0.111017 standard
1.23546 1.0 standard
2.43472 0.33336 standard
6.15976 0.11112 standard
1.23546 1.0 standard
2.43472 0.333372 standard
6.15976 0.111103 standard
1.23546 1.0 standard
2.43472 0.333558 standard
6.15976 0.110914 standard
1.23546 1.0 standard
2.43472 0.333415 standard
6.15976 0.111055 standard
1.23546 1.0 standard
2.43472 0.333114 standard
6.15976 0.111354 standard
1.23546 1.0 standard
2.43472 0.333385 standard
6.15976 0.111082 standard
1.23546 1.0 standard
2.43472 0.333484 standard
6.15976 0.110981 standard
1.23546 1.0 standard
2.43472 0.333365 standard
6.15976 0.111095 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