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)

N1-(3-fluorophenyl)hydrazine-1-carbothioamide

Simulation outputs:

InChI=1S/C7H8FN3S/c8-5-2-1-3-6(4-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.05206
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H8FN3S/c8-5-2-1-3-6(4-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
Note 1 19F decoupling
Additional coupling constants
Spin Coupling constant
13 2.626
14 15.706
16 9.963

Sample description:

Compound Type Concentration
N1-(3-fluorophenyl)hydrazine-1-carbothioamide 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

13 14 15 16
13 7.088 8.237 10.103 0
14 0 7.426 1.648 1.169
15 0 0 7.247 2.508
16 0 0 0 7.193

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
0.0141337 standard
0.467024 standard
0.4803 standard
0.613517 standard
0.942519 standard
0.680735 standard
0.587762 standard
0.571719 standard
0.0381955 standard
0.871198 standard
0.906597 standard
0.885556 standard
0.910601 standard
0.745453 standard
1.00001 standard
0.728136 standard
0.623169 standard
0.835594 standard
0.58678 standard
0.622511 standard
0.630278 standard
0.621976 standard
0.597863 standard
0.00522112 standard
0.052459 standard
0.0521072 standard
0.532471 standard
0.657087 standard
1.0 standard
0.622432 standard
0.353728 standard
0.150676 standard
0.134848 standard
0.089048 standard
0.0912551 standard
0.079063 standard
0.069967 standard
0.06928 standard
0.00538312 standard
0.0625372 standard
0.058611 standard
0.599579 standard
0.561733 standard
0.910423 standard
1.0 standard
0.73514 standard
0.439436 standard
0.402295 standard
0.164237 standard
0.171287 standard
0.124105 standard
0.127636 standard
0.129863 standard
0.124699 standard
0.00681112 standard
0.0989384 standard
0.085767 standard
0.155285 standard
0.409717 standard
0.838501 standard
1.0 standard
0.851376 standard
0.836402 standard
0.549391 standard
0.392972 standard
0.380821 standard
0.216725 standard
0.248637 standard
0.190041 standard
0.20621 standard
0.202797 standard
0.00796413 standard
0.132628 standard
0.112765 standard
0.195291 standard
0.468541 standard
1.0 standard
0.944537 standard
0.968365 standard
0.946471 standard
0.577408 standard
0.578645 standard
0.28814 standard
0.355839 standard
0.255927 standard
0.294672 standard
0.247835 standard
0.245281 standard
0.00828412 standard
0.146156 standard
0.125888 standard
0.207802 standard
0.463872 standard
1.0 standard
0.939044 standard
0.920031 standard
0.450889 standard
0.641609 standard
0.334965 standard
0.254052 standard
0.293689 standard
0.25328 standard
0.00676612 standard
0.200234 standard
0.201392 standard
0.278668 standard
0.485404 standard
0.378838 standard
0.37727 standard
0.377891 standard
0.515872 standard
1.0 standard
0.254988 standard
0.365856 standard
0.225245 standard
0.33894 standard
0.333665 standard
0.316948 standard
0.297734 standard
0.011814 standard
0.384773 standard
0.393118 standard
0.524726 standard
0.852354 standard
0.64495 standard
0.588099 standard
0.573469 standard
0.0691494 standard
0.782636 standard
0.84037 standard
0.848496 standard
0.920654 standard
0.779807 standard
1.00001 standard
0.69199 standard
0.487362 standard
0.678406 standard
0.449727 standard
0.577155 standard
0.575382 standard
0.561583 standard
0.53225 standard
0.0129122 standard
0.430658 standard
0.44175 standard
0.576485 standard
0.909527 standard
0.672555 standard
0.597456 standard
0.581598 standard
0.048889 standard
0.843919 standard
0.8938 standard
0.867797 standard
0.909532 standard
0.747306 standard
1.00006 standard
0.716031 standard
0.561767 standard
0.773921 standard
0.520671 standard
0.606496 standard
0.609292 standard
0.598031 standard
0.572125 standard
0.0135362 standard
0.451187 standard
0.463604 standard
0.599223 standard
0.923772 standard
0.678109 standard
0.590564 standard
0.574224 standard
0.0416404 standard
0.862072 standard
0.899144 standard
0.879411 standard
0.906581 standard
0.739038 standard
1.00011 standard
0.720687 standard
0.593334 standard
0.808006 standard
0.555509 standard
0.612011 standard
0.617462 standard
0.608299 standard
0.582362 standard
0.0141337 standard
0.46702 standard
0.480293 standard
0.613516 standard
0.942504 standard
0.680732 standard
0.587759 standard
0.571714 standard
0.0381955 standard
0.871198 standard
0.906597 standard
0.885555 standard
0.9106 standard
0.745456 standard
1.00001 standard
0.728138 standard
0.623168 standard
0.835592 standard
0.586779 standard
0.622509 standard
0.630277 standard
0.621973 standard
0.597861 standard
0.0147159 standard
0.478442 standard
0.492039 standard
0.628297 standard
0.946742 standard
0.686177 standard
0.585761 standard
0.569105 standard
0.873548 standard
0.908966 standard
0.886208 standard
0.910877 standard
0.741454 standard
1.00005 standard
0.729944 standard
0.638896 standard
0.85789 standard
0.60456 standard
0.622344 standard
0.631235 standard
0.623833 standard
0.60118 standard
0.0148942 standard
0.481073 standard
0.494958 standard
0.627158 standard
0.951132 standard
0.682203 standard
0.582544 standard
0.565889 standard
0.874473 standard
0.908557 standard
0.886235 standard
0.909871 standard
0.728302 standard
1.00001 standard
0.734902 standard
0.645269 standard
0.848275 standard
0.611885 standard
0.618042 standard
0.627302 standard
0.620385 standard
0.5984 standard
0.0153251 standard
0.490884 standard
0.505066 standard
0.647257 standard
0.951618 standard
0.699088 standard
0.587894 standard
0.571718 standard
0.898822 standard
0.920961 standard
0.910241 standard
0.922076 standard
0.742933 standard
1.0 standard
0.653682 standard
0.869285 standard
0.620969 standard
0.634072 standard
0.637414 standard
0.637003 standard
0.608989 standard
0.490978 standard
0.505192 standard
0.639462 standard
0.953983 standard
0.684945 standard
0.57849 standard
0.562163 standard
0.885303 standard
0.906977 standard
0.895328 standard
0.907406 standard
0.72713 standard
1.00004 standard
0.722891 standard
0.651781 standard
0.888718 standard
0.621103 standard
0.61252 standard
0.632326 standard
0.617129 standard
0.605211 standard
0.497975 standard
0.512477 standard
0.657445 standard
0.947134 standard
0.701409 standard
0.582183 standard
0.566346 standard
0.900814 standard
0.911293 standard
0.911607 standard
0.911372 standard
0.73076 standard
1.00016 standard
0.747563 standard
0.659031 standard
0.887975 standard
0.628427 standard
0.627074 standard
0.63801 standard
0.632552 standard
0.611661 standard
0.49412 standard
0.508515 standard
0.640501 standard
0.955885 standard
0.681587 standard
0.574227 standard
0.558253 standard
0.885657 standard
0.894462 standard
0.896943 standard
0.893805 standard
0.725391 standard
1.00016 standard
0.72277 standard
0.672574 standard
0.874475 standard
0.624711 standard
0.612386 standard
0.62345 standard
0.618127 standard
0.597737 standard
0.508241 standard
0.523864 standard
0.64579 standard
0.975458 standard
0.679425 standard
0.566973 standard
0.551626 standard
0.890982 standard
0.900496 standard
0.899559 standard
0.89924 standard
0.719986 standard
1.00006 standard
0.722001 standard
0.671728 standard
0.921596 standard
0.645601 standard
0.607711 standard
0.623381 standard
0.623371 standard
0.607692 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