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)

2,7-Dimethyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

Simulation outputs:

InChI=1S/C9H8F3N3/c1-5-3-8-13-7(9(10,11)12)4-6(2)15(8)14-5/h3-4H,1-2H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01788
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H8F3N3/c1-5-3-8-13-7(9(10,11)12)4-6(2)15(8)14-5/h3-4H,1-2H3
Note 1 22?23
Note 2 16,17,18?19,20,21

Sample description:

Compound Type Concentration
2,7-Dimethyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine 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

16 17 18 19 20 21 22 23
16 2.632 -14.0 -14.0 0 0 0 0 0
17 0 2.632 -14.0 0 0 0 0 0
18 0 0 2.632 0 0 0 0 0
19 0 0 0 2.497 -14.0 -14.0 0 1.2
20 0 0 0 0 2.497 -14.0 0 1.2
21 0 0 0 0 0 2.497 0 1.2
22 0 0 0 0 0 0 6.601 0
23 0 0 0 0 0 0 0 7.353

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
0.738994 standard
0.73897 standard
1.0 standard
0.332969 standard
0.203763 standard
0.204197 standard
0.746073 standard
1.0 standard
0.32208 standard
0.197503 standard
0.197497 standard
0.739099 standard
0.740497 standard
1.0 standard
0.328058 standard
0.20086 standard
0.200716 standard
0.737668 standard
0.738347 standard
1.0 standard
0.329994 standard
0.201873 standard
0.201965 standard
0.738829 standard
0.739143 standard
1.0 standard
0.33006 standard
0.201956 standard
0.201769 standard
0.736807 standard
0.737116 standard
1.0 standard
0.331461 standard
0.202563 standard
0.202376 standard
0.739186 standard
0.739251 standard
1.0 standard
0.331953 standard
0.202552 standard
0.202518 standard
0.739618 standard
0.739577 standard
1.0 standard
0.332782 standard
0.202558 standard
0.202509 standard
0.738308 standard
0.738462 standard
1.0 standard
0.332126 standard
0.201127 standard
0.20116 standard
0.739354 standard
0.739351 standard
1.0 standard
0.332149 standard
0.201813 standard
0.202152 standard
0.739488 standard
0.739448 standard
1.0 standard
0.332628 standard
0.203935 standard
0.20421 standard
0.721202 standard
0.721387 standard
1.0 standard
0.332129 standard
0.204783 standard
0.204663 standard
0.739172 standard
0.739197 standard
1.0 standard
0.333125 standard
0.203947 standard
0.204269 standard
0.716535 standard
0.71644 standard
1.0 standard
0.332863 standard
0.204638 standard
0.204644 standard
0.721502 standard
0.721423 standard
1.0 standard
0.332921 standard
0.20572 standard
0.205745 standard
0.757452 standard
1.0 standard
0.332629 standard
0.201133 standard
0.201127 standard
0.73902 standard
0.739066 standard
1.0 standard
0.332265 standard
0.203233 standard
0.203903 standard
0.711518 standard
0.711572 standard
1.0 standard
0.332782 standard
0.206583 standard
0.206096 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