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)

1-[6-(Trifluoromethyl)pyridin-2-yl]piperazine

Simulation outputs:

InChI=1S/C10H12F3N3/c11-10(12,13)8-2-1-3-9(15-8)16-6-4-14-5-7-16/h1-3,14H,4-7H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03423
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H12F3N3/c11-10(12,13)8-2-1-3-9(15-8)16-6-4-14-5-7-16/h1-3,14H,4-7H2
Note 1 18??19
Note 2 24,25,26,27?22,23,20,21

Sample description:

Compound Type Concentration
1-[6-(Trifluoromethyl)pyridin-2-yl]piperazine 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

17 18 19 20 21 22 23 24 25 26 27
17 7.845 8.429 8.872 0 0 0 0 0 0 0 0
18 0 7.238 1.383 0 0 0 0 0 0 0 0
19 0 0 7.137 0 0 0 0 0 0 0 0
20 0 0 0 3.358 -14.0 0 0 5.335 5.335 0 0
21 0 0 0 0 3.358 0 0 5.335 5.335 0 0
22 0 0 0 0 0 3.358 -14.0 0 0 5.335 5.335
23 0 0 0 0 0 0 3.358 0 0 5.335 5.335
24 0 0 0 0 0 0 0 3.87 -14.0 0 0
25 0 0 0 0 0 0 0 0 3.87 0 0
26 0 0 0 0 0 0 0 0 0 3.87 -14.0
27 0 0 0 0 0 0 0 0 0 0 3.87

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
0.562433 standard
0.998653 standard
0.5701 standard
0.569176 standard
1.00021 standard
0.56313 standard
0.289746 standard
0.295307 standard
0.302494 standard
0.306708 standard
0.294043 standard
0.291003 standard
0.309059 standard
0.302456 standard
0.227103 standard
0.410474 standard
0.20855 standard
1.0 standard
0.948199 standard
0.948073 standard
0.999998 standard
0.229027 standard
0.261077 standard
0.249536 standard
0.296558 standard
0.590397 standard
0.628989 standard
0.438948 standard
0.0807211 standard
0.374434 standard
0.132704 standard
0.461082 standard
0.998525 standard
0.783844 standard
0.784441 standard
1.0 standard
0.461359 standard
0.24431 standard
0.272254 standard
0.441411 standard
0.483793 standard
0.470353 standard
0.350447 standard
0.422891 standard
0.152891 standard
0.478695 standard
0.999405 standard
0.712811 standard
0.712651 standard
1.0 standard
0.478746 standard
0.252171 standard
0.276557 standard
0.602884 standard
0.408624 standard
0.308472 standard
0.423818 standard
0.164631 standard
0.486295 standard
0.999901 standard
0.692962 standard
0.692686 standard
1.0 standard
0.486212 standard
0.255875 standard
0.278552 standard
0.617144 standard
0.39046 standard
0.296125 standard
0.422298 standard
0.169123 standard
0.491785 standard
1.0 standard
0.676915 standard
0.67714 standard
0.999241 standard
0.492058 standard
0.258401 standard
0.279678 standard
0.615804 standard
0.37775 standard
0.286418 standard
0.420304 standard
0.172765 standard
0.525224 standard
0.999242 standard
0.615137 standard
0.615474 standard
1.00001 standard
0.525229 standard
0.275789 standard
0.288635 standard
0.309808 standard
0.328552 standard
0.286955 standard
0.277232 standard
0.330318 standard
0.248423 standard
0.412207 standard
0.192488 standard
0.538498 standard
0.998852 standard
0.596794 standard
0.597649 standard
1.00004 standard
0.538979 standard
0.280311 standard
0.290141 standard
0.304314 standard
0.315179 standard
0.288523 standard
0.281833 standard
0.317949 standard
0.304192 standard
0.237417 standard
0.410544 standard
0.200211 standard
0.555373 standard
0.998831 standard
0.577589 standard
0.577329 standard
1.00008 standard
0.555251 standard
0.284329 standard
0.292144 standard
0.302706 standard
0.310099 standard
0.290601 standard
0.285644 standard
0.312795 standard
0.302728 standard
0.232049 standard
0.408708 standard
0.204262 standard
0.559126 standard
0.998467 standard
0.574533 standard
0.573012 standard
1.0 standard
0.558133 standard
0.291308 standard
0.29727 standard
0.301403 standard
0.306937 standard
0.291597 standard
0.287711 standard
0.309474 standard
0.301351 standard
0.229101 standard
0.412015 standard
0.206836 standard
0.562245 standard
0.99876 standard
0.569964 standard
0.569183 standard
1.00021 standard
0.563413 standard
0.289751 standard
0.295312 standard
0.3025 standard
0.306713 standard
0.294048 standard
0.291008 standard
0.309064 standard
0.302462 standard
0.227106 standard
0.410479 standard
0.208552 standard
0.563788 standard
1.00028 standard
0.569345 standard
0.568432 standard
0.999528 standard
0.563915 standard
0.296228 standard
0.297388 standard
0.295096 standard
0.298611 standard
0.292854 standard
0.296406 standard
0.304473 standard
0.296392 standard
0.221968 standard
0.406875 standard
0.217818 standard
0.565766 standard
0.999755 standard
0.568786 standard
0.56612 standard
1.00032 standard
0.568843 standard
0.300864 standard
0.301884 standard
0.29513 standard
0.293988 standard
0.301416 standard
0.302599 standard
0.295798 standard
0.294447 standard
0.21773 standard
0.408426 standard
0.217825 standard
0.566192 standard
1.00038 standard
0.566972 standard
0.564303 standard
0.999641 standard
0.567351 standard
0.292777 standard
0.293982 standard
0.3011 standard
0.300096 standard
0.300557 standard
0.301718 standard
0.294607 standard
0.293217 standard
0.217923 standard
0.412641 standard
0.217822 standard
0.564661 standard
0.997882 standard
0.566476 standard
0.566455 standard
1.0 standard
0.566442 standard
0.292116 standard
0.293395 standard
0.301362 standard
0.300403 standard
0.300921 standard
0.302048 standard
0.294096 standard
0.29261 standard
0.2175 standard
0.407848 standard
0.2175 standard
0.564254 standard
0.998826 standard
0.566344 standard
0.56604 standard
1.0 standard
0.566187 standard
0.293652 standard
0.294801 standard
0.303462 standard
0.302569 standard
0.294266 standard
0.295653 standard
0.295635 standard
0.294244 standard
0.217635 standard
0.405947 standard
0.217636 standard
0.565213 standard
0.998636 standard
0.566968 standard
0.565546 standard
1.0 standard
0.56695 standard
0.295893 standard
0.29698 standard
0.296991 standard
0.295908 standard
0.296467 standard
0.29776 standard
0.297744 standard
0.296449 standard
0.217587 standard
0.403677 standard
0.217587 standard
0.565267 standard
0.997962 standard
0.565173 standard
0.564706 standard
1.0 standard
0.567775 standard
0.293059 standard
0.294212 standard
0.294218 standard
0.293065 standard
0.29365 standard
0.295035 standard
0.295028 standard
0.293642 standard
0.217583 standard
0.401764 standard
0.217584 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