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-phenethylhydrazine-1-carbothioamide

Simulation outputs:

InChI=1S/C9H13N3S/c10-12-9(13)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12,13) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.04604
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H13N3S/c10-12-9(13)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12,13)
Note 1 21,22?19,20

Sample description:

Compound Type Concentration
N1-phenethylhydrazine-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

14 15 16 17 18 19 20 21 22
14 7.3 7.827 7.827 0 0 0 0 0 0
15 0 7.382 1.5 7.827 0 0 0 0 0
16 0 0 7.382 0 7.827 0 0 0 0
17 0 0 0 7.324 1.5 0 0 0 0
18 0 0 0 0 7.324 0 0 0 0
19 0 0 0 0 0 2.924 -14.0 7.497 7.497
20 0 0 0 0 0 0 2.924 7.497 7.497
21 0 0 0 0 0 0 0 3.785 -14.0
22 0 0 0 0 0 0 0 0 3.785

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
0.514811 standard
0.976871 standard
0.5277 standard
0.527489 standard
0.976368 standard
0.514223 standard
0.197209 standard
0.446924 standard
0.775379 standard
1.0 standard
0.609866 standard
0.778644 standard
0.321945 standard
0.0784261 standard
0.203236 standard
0.176577 standard
0.17652 standard
0.203252 standard
0.0785301 standard
1.0 standard
0.1009 standard
0.23742 standard
0.172017 standard
0.172172 standard
0.237459 standard
0.100943 standard
1.0 standard
0.119471 standard
0.26746 standard
0.177135 standard
0.177017 standard
0.26724 standard
0.119481 standard
1.0 standard
0.12879 standard
0.283048 standard
0.182387 standard
0.182275 standard
0.283075 standard
0.128811 standard
1.0 standard
0.137562 standard
0.298097 standard
0.18782 standard
0.187994 standard
0.297944 standard
0.137591 standard
1.0 standard
0.280146 standard
0.566394 standard
0.326404 standard
0.326567 standard
0.56648 standard
0.280163 standard
1.0 standard
0.360668 standard
0.393467 standard
0.777287 standard
0.43586 standard
0.435782 standard
0.776818 standard
0.393747 standard
0.137555 standard
0.603097 standard
1.00001 standard
0.668933 standard
0.507024 standard
0.19442 standard
0.450422 standard
0.878483 standard
0.48618 standard
0.486182 standard
0.878486 standard
0.450425 standard
0.165408 standard
0.411384 standard
0.818135 standard
1.00005 standard
0.643963 standard
0.645181 standard
0.247127 standard
0.492082 standard
0.938374 standard
0.507349 standard
0.507034 standard
0.93737 standard
0.491655 standard
0.183511 standard
0.430057 standard
0.901884 standard
1.00002 standard
0.625912 standard
0.727094 standard
0.289814 standard
0.514342 standard
0.977856 standard
0.52722 standard
0.527008 standard
0.977353 standard
0.513754 standard
0.197208 standard
0.446923 standard
0.775378 standard
1.0 standard
0.609868 standard
0.778641 standard
0.321944 standard
0.53258 standard
1.00035 standard
0.532579 standard
0.53258 standard
1.00036 standard
0.532581 standard
0.206049 standard
0.45544 standard
0.420137 standard
0.756462 standard
0.992713 standard
0.598291 standard
0.806319 standard
0.344762 standard
0.532255 standard
1.0004 standard
0.532387 standard
0.532355 standard
1.00016 standard
0.532355 standard
0.20806 standard
0.454928 standard
0.384507 standard
0.751338 standard
0.981147 standard
0.586965 standard
0.813025 standard
0.350173 standard
0.533147 standard
1.00045 standard
0.532111 standard
0.533148 standard
1.00046 standard
0.532112 standard
0.20788 standard
0.453959 standard
0.361432 standard
0.749806 standard
0.976298 standard
0.577406 standard
0.816329 standard
0.357189 standard
0.532334 standard
1.0 standard
0.532334 standard
0.532048 standard
0.999408 standard
0.532048 standard
0.210631 standard
0.453588 standard
0.332611 standard
0.752923 standard
0.955352 standard
0.56459 standard
0.818589 standard
0.367133 standard
0.532065 standard
1.0 standard
0.532064 standard
0.531417 standard
0.999031 standard
0.53236 standard
0.211908 standard
0.452373 standard
0.323081 standard
0.754767 standard
0.950014 standard
0.556526 standard
0.822342 standard
0.369208 standard
0.532048 standard
1.0 standard
0.532048 standard
0.531366 standard
0.998943 standard
0.532378 standard
0.211975 standard
0.455155 standard
0.313529 standard
0.757677 standard
0.944704 standard
0.550635 standard
0.82485 standard
0.374621 standard
0.5325 standard
1.0 standard
0.532499 standard
0.532444 standard
0.999594 standard
0.530984 standard
0.219941 standard
0.454544 standard
0.289842 standard
0.774901 standard
0.920027 standard
0.528656 standard
0.829047 standard
0.390361 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