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)

(R)-Phenyl superquat

Simulation outputs:

InChI=1S/C11H13NO2/c1-11(2)9(12-10(13)14-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,12,13)/t9-/m0/s1 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.18060
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H13NO2/c1-11(2)9(12-10(13)14-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,12,13)/t9-/m0/s1
Note 1 26 missing (saturated?)

Sample description:

Compound Type Concentration
(R)-Phenyl superquat 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

15 16 17 18 19 20 21 22 23 24 25 26
15 0.93 -14.0 -14.0 0 0 0 0 0 0 0 0 0
16 0 0.93 -14.0 0 0 0 0 0 0 0 0 0
17 0 0 0.93 0 0 0 0 0 0 0 0 0
18 0 0 0 1.631 -14.0 -14.0 0 0 0 0 0 0
19 0 0 0 0 1.631 -14.0 0 0 0 0 0 0
20 0 0 0 0 0 1.631 0 0 0 0 0 0
21 0 0 0 0 0 0 7.426 9.067 9.067 0 0 0
22 0 0 0 0 0 0 0 7.464 1.5 7.86 0 0
23 0 0 0 0 0 0 0 0 7.464 0 7.86 0
24 0 0 0 0 0 0 0 0 0 7.363 1.5 0
25 0 0 0 0 0 0 0 0 0 0 7.363 0
26 0 0 0 0 0 0 0 0 0 0 0 4.37

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
0.999544 standard
1.0 standard
0.334607 standard
0.231838 standard
0.288302 standard
0.0399464 standard
0.0806521 standard
0.157297 standard
0.202627 standard
0.211484 standard
0.0612307 standard
0.869819 standard
0.869702 standard
0.293353 standard
1.0 standard
1.0 standard
0.998931 standard
0.336221 standard
0.0423511 standard
0.868261 standard
1.0 standard
0.998937 standard
0.33534 standard
0.0554933 standard
0.505694 standard
0.675608 standard
0.0543832 standard
0.00731113 standard
1.0 standard
0.99986 standard
0.335043 standard
0.0628251 standard
0.450058 standard
0.594665 standard
0.0611913 standard
0.00758012 standard
1.0 standard
0.999475 standard
0.334458 standard
0.0690642 standard
0.154292 standard
0.402552 standard
0.533118 standard
0.00954913 standard
0.999459 standard
1.0 standard
0.334083 standard
0.126817 standard
0.100645 standard
0.24043 standard
0.086437 standard
0.436265 standard
0.156211 standard
0.038611 standard
0.018812 standard
1.0 standard
0.999991 standard
0.334302 standard
0.169304 standard
0.242474 standard
0.0229131 standard
0.0617071 standard
0.07555 standard
0.350852 standard
0.17666 standard
0.042476 standard
0.0293431 standard
1.0 standard
0.996573 standard
0.333989 standard
0.199272 standard
0.262791 standard
0.0337274 standard
0.0631058 standard
0.0654029 standard
0.210294 standard
0.242472 standard
0.186205 standard
0.0479485 standard
0.0384053 standard
1.0 standard
0.997378 standard
0.334307 standard
0.219456 standard
0.281971 standard
0.0364567 standard
0.0712823 standard
0.0665832 standard
0.170662 standard
0.217893 standard
0.200894 standard
0.0542809 standard
0.0473122 standard
1.0 standard
0.998103 standard
0.334366 standard
0.231672 standard
0.288096 standard
0.0399174 standard
0.0805941 standard
0.157186 standard
0.202483 standard
0.211333 standard
0.0611869 standard
1.0 standard
0.999879 standard
0.334223 standard
0.237603 standard
0.293047 standard
0.0439 standard
0.0895727 standard
0.148791 standard
0.196254 standard
0.217517 standard
0.067578 standard
0.99815 standard
1.0 standard
0.333917 standard
0.242386 standard
0.291621 standard
0.0458842 standard
0.0945572 standard
0.144154 standard
0.192151 standard
0.216764 standard
0.0720552 standard
1.0 standard
0.998333 standard
0.333769 standard
0.24331 standard
0.291602 standard
0.0477337 standard
0.0982258 standard
0.141106 standard
0.190199 standard
0.220234 standard
0.0752183 standard
0.999924 standard
1.0 standard
0.333188 standard
0.248995 standard
0.292391 standard
0.0512176 standard
0.105436 standard
0.135284 standard
0.183032 standard
0.219166 standard
0.080938 standard
1.0 standard
0.999122 standard
0.333056 standard
0.250377 standard
0.292176 standard
0.0527281 standard
0.108421 standard
0.132931 standard
0.181808 standard
0.221481 standard
0.086768 standard
0.999306 standard
1.0 standard
0.332707 standard
0.252522 standard
0.292203 standard
0.0538961 standard
0.110969 standard
0.131466 standard
0.176737 standard
0.21892 standard
0.0866392 standard
1.0 standard
0.999258 standard
0.332832 standard
0.260538 standard
0.292939 standard
0.0600816 standard
0.127458 standard
0.119081 standard
0.173634 standard
0.220268 standard
0.101623 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