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)

2,4-Di(3-pyridyl)-1,3-thiazole

Simulation outputs:

InChI=1S/C13H9N3S/c1-3-10(7-14-5-1)12-9-17-13(16-12)11-4-2-6-15-8-11/h1-9H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.04523
Temperature 298 K
pH 7.4
InChI InChI=1S/C13H9N3S/c1-3-10(7-14-5-1)12-9-17-13(16-12)11-4-2-6-15-8-11/h1-9H
Note 1 21?24
Note 2 22?20??21?23
Note 3 19?18

Sample description:

Compound Type Concentration
2,4-Di(3-pyridyl)-1,3-thiazole 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

18 19 20 21 22 23 24 25 26
18 7.585 0 7.832 0 5.398 0 0 0 0
19 0 7.626 0 7.832 0 5.398 0 0 0
20 0 0 8.386 0 1.672 0 1.672 0 0
21 0 0 0 8.433 0 1.672 0 1.672 0
22 0 0 0 0 8.555 0 0 0 0
23 0 0 0 0 0 8.65 0 0 0
24 0 0 0 0 0 0 9.094 0 0
25 0 0 0 0 0 0 0 9.143 0
26 0 0 0 0 0 0 0 0 8.065

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
0.265031 standard
0.300578 standard
0.300866 standard
0.267577 standard
0.267573 standard
0.300877 standard
0.30059 standard
0.26503 standard
1.0 standard
0.325942 standard
0.325027 standard
0.326903 standard
0.324495 standard
0.334673 standard
0.344307 standard
0.344324 standard
0.334699 standard
0.334541 standard
0.344154 standard
0.344107 standard
0.334457 standard
0.633734 standard
0.633845 standard
0.641736 standard
0.64163 standard
0.201342 standard
0.213191 standard
0.290884 standard
0.417154 standard
0.355377 standard
0.413756 standard
0.402164 standard
0.848491 standard
0.52098 standard
0.594943 standard
0.655977 standard
0.675686 standard
0.694595 standard
0.666845 standard
0.346767 standard
0.264736 standard
1.0 standard
0.240797 standard
0.269849 standard
0.339612 standard
0.576744 standard
0.389287 standard
0.413219 standard
0.383034 standard
1.0 standard
0.484781 standard
0.525621 standard
0.520171 standard
0.770387 standard
0.597271 standard
0.729815 standard
0.629196 standard
0.367685 standard
0.31052 standard
0.733652 standard
0.859303 standard
0.87535 standard
0.70517 standard
0.242956 standard
0.298226 standard
0.349549 standard
0.503601 standard
0.393404 standard
0.40213 standard
0.34487 standard
1.0 standard
0.415856 standard
0.439595 standard
0.450475 standard
0.393505 standard
0.384094 standard
0.382089 standard
0.409009 standard
0.545321 standard
0.411111 standard
0.432468 standard
0.605075 standard
0.356205 standard
0.312808 standard
0.698006 standard
0.732067 standard
0.749926 standard
0.677318 standard
0.24396 standard
0.323523 standard
0.363839 standard
0.440586 standard
0.410087 standard
0.415186 standard
0.333241 standard
1.0 standard
0.399293 standard
0.377637 standard
0.443332 standard
0.428055 standard
0.38895 standard
0.332305 standard
0.366304 standard
0.317183 standard
0.443292 standard
0.383941 standard
0.39612 standard
0.423387 standard
0.46952 standard
0.388603 standard
0.353115 standard
0.313715 standard
0.688353 standard
0.706854 standard
0.722767 standard
0.669373 standard
0.244961 standard
0.391962 standard
0.4025 standard
0.39197 standard
0.44781 standard
0.450293 standard
0.324429 standard
1.0 standard
0.387516 standard
0.333364 standard
0.449808 standard
0.451567 standard
0.410275 standard
0.305464 standard
0.279453 standard
0.347903 standard
0.409763 standard
0.371707 standard
0.379187 standard
0.364869 standard
0.418746 standard
0.37441 standard
0.351143 standard
0.31491 standard
0.680774 standard
0.690449 standard
0.704932 standard
0.663626 standard
0.251471 standard
0.327347 standard
0.527695 standard
0.553408 standard
0.34171 standard
0.289709 standard
1.0 standard
0.347718 standard
0.528032 standard
0.547522 standard
0.319871 standard
0.35613 standard
0.347969 standard
0.349731 standard
0.324484 standard
0.353426 standard
0.348451 standard
0.344359 standard
0.321387 standard
0.649341 standard
0.652256 standard
0.649535 standard
0.646546 standard
0.25888 standard
0.299901 standard
0.321874 standard
0.444547 standard
0.30867 standard
0.314404 standard
0.275546 standard
1.0 standard
0.337774 standard
0.330634 standard
0.351102 standard
0.318629 standard
0.342352 standard
0.340686 standard
0.351708 standard
0.331285 standard
0.338675 standard
0.339399 standard
0.349426 standard
0.331221 standard
0.643526 standard
0.64447 standard
0.645455 standard
0.6446 standard
0.259718 standard
0.296883 standard
0.309368 standard
0.298377 standard
0.287256 standard
0.300156 standard
0.308693 standard
0.27216 standard
1.0 standard
0.333525 standard
0.32326 standard
0.337061 standard
0.320064 standard
0.339787 standard
0.34101 standard
0.349239 standard
0.331407 standard
0.335274 standard
0.344961 standard
0.344797 standard
0.33499 standard
0.637559 standard
0.637929 standard
0.643232 standard
0.642874 standard
0.265228 standard
0.301516 standard
0.302288 standard
0.271582 standard
0.271771 standard
0.302467 standard
0.301599 standard
0.265248 standard
1.0 standard
0.323386 standard
0.326821 standard
0.326902 standard
0.325468 standard
0.335319 standard
0.341746 standard
0.343457 standard
0.333599 standard
0.333423 standard
0.343305 standard
0.343223 standard
0.333278 standard
0.646269 standard
0.646445 standard
0.639538 standard
0.639351 standard
0.265031 standard
0.30058 standard
0.300868 standard
0.267578 standard
0.267574 standard
0.300878 standard
0.300592 standard
0.26503 standard
1.0 standard
0.325943 standard
0.325029 standard
0.326905 standard
0.324497 standard
0.334675 standard
0.34431 standard
0.344326 standard
0.334702 standard
0.334543 standard
0.344157 standard
0.344108 standard
0.33446 standard
0.633739 standard
0.633849 standard
0.64174 standard
0.641635 standard
0.264547 standard
0.300299 standard
0.300665 standard
0.266348 standard
0.266057 standard
0.300467 standard
0.300233 standard
0.26453 standard
1.0 standard
0.325618 standard
0.326117 standard
0.326174 standard
0.325716 standard
0.334866 standard
0.344881 standard
0.34489 standard
0.334883 standard
0.334436 standard
0.344028 standard
0.343999 standard
0.334384 standard
0.632189 standard
0.632259 standard
0.641415 standard
0.641349 standard
0.264354 standard
0.2994 standard
0.299729 standard
0.265836 standard
0.265848 standard
0.29981 standard
0.299622 standard
0.26467 standard
1.0 standard
0.325187 standard
0.325583 standard
0.325634 standard
0.32527 standard
0.336835 standard
0.346305 standard
0.341627 standard
0.33142 standard
0.336745 standard
0.346204 standard
0.341493 standard
0.331273 standard
0.635241 standard
0.635297 standard
0.635293 standard
0.635237 standard
0.264405 standard
0.299193 standard
0.299346 standard
0.265354 standard
0.265352 standard
0.299352 standard
0.299199 standard
0.264405 standard
1.0 standard
0.325405 standard
0.32573 standard
0.325776 standard
0.325477 standard
0.334514 standard
0.344283 standard
0.344289 standard
0.334525 standard
0.334433 standard
0.344192 standard
0.344173 standard
0.334399 standard
0.641139 standard
0.641182 standard
0.641178 standard
0.641135 standard
0.264139 standard
0.300263 standard
0.30053 standard
0.265121 standard
0.265119 standard
0.300535 standard
0.300269 standard
0.264138 standard
1.0 standard
0.326385 standard
0.326605 standard
0.326642 standard
0.326441 standard
0.338955 standard
0.348094 standard
0.342227 standard
0.33223 standard
0.338889 standard
0.348022 standard
0.342137 standard
0.332132 standard
0.636926 standard
0.636958 standard
0.636955 standard
0.636924 standard
0.264329 standard
0.29918 standard
0.299093 standard
0.264484 standard
0.264482 standard
0.299097 standard
0.299185 standard
0.264328 standard
1.0 standard
0.323613 standard
0.323801 standard
0.323835 standard
0.323663 standard
0.332397 standard
0.342736 standard
0.34274 standard
0.332404 standard
0.339166 standard
0.348168 standard
0.341925 standard
0.332016 standard
0.650271 standard
0.650295 standard
0.637056 standard
0.637028 standard
0.264337 standard
0.298506 standard
0.298581 standard
0.264778 standard
0.264777 standard
0.298585 standard
0.29851 standard
0.264336 standard
1.0 standard
0.324089 standard
0.32425 standard
0.324281 standard
0.324134 standard
0.333118 standard
0.343435 standard
0.343438 standard
0.333124 standard
0.332601 standard
0.342328 standard
0.342318 standard
0.332584 standard
0.638323 standard
0.638345 standard
0.638343 standard
0.638321 standard
0.263935 standard
0.29884 standard
0.298873 standard
0.264124 standard
0.264677 standard
0.299259 standard
0.298977 standard
0.263963 standard
1.0 standard
0.32441 standard
0.324482 standard
0.324501 standard
0.324435 standard
0.333569 standard
0.343246 standard
0.343247 standard
0.333571 standard
0.333726 standard
0.343579 standard
0.352626 standard
0.343779 standard
0.639501 standard
0.639512 standard
0.63951 standard
0.6395 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