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)

{4-[(4-Methylpiperazin-1-yl)methyl]phenyl}methanol

Simulation outputs:

InChI=1S/C13H20N2O/c1-14-6-8-15(9-7-14)10-12-2-4-13(11-16)5-3-12/h2-5,16H,6-11H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.20247
Temperature 298 K
pH 7.4
InChI InChI=1S/C13H20N2O/c1-14-6-8-15(9-7-14)10-12-2-4-13(11-16)5-3-12/h2-5,16H,6-11H2,1H3
Note 1 ? assignment 24,25,26,27,28,29,30,31 (broad)
Note 2 20,21?22,23
Note 3 32,33 and 34,35 missing (saturated?)

Sample description:

Compound Type Concentration
{4-[(4-Methylpiperazin-1-yl)methyl]phenyl}methanol 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 28 29 30 31 32 33 34 35
17 2.68 -14.0 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
18 0 2.68 -14.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
19 0 0 2.68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
20 0 0 0 7.413 1.5 7.805 0 0 0 0 0 0 0 0 0 0 0 0 0
21 0 0 0 0 7.413 0 7.805 0 0 0 0 0 0 0 0 0 0 0 0
22 0 0 0 0 0 7.395 1.5 0 0 0 0 0 0 0 0 0 0 0 0
23 0 0 0 0 0 0 7.395 0 0 0 0 0 0 0 0 0 0 0 0
24 0 0 0 0 0 0 0 3.684 -14.0 0 0 5.76 5.76 0 0 0 0 0 0
25 0 0 0 0 0 0 0 0 3.684 0 0 5.76 5.76 0 0 0 0 0 0
26 0 0 0 0 0 0 0 0 0 3.684 -14.0 0 0 5.76 5.76 0 0 0 0
27 0 0 0 0 0 0 0 0 0 0 3.684 0 0 5.76 5.76 0 0 0 0
28 0 0 0 0 0 0 0 0 0 0 0 3.684 -14.0 0 0 0 0 0 0
29 0 0 0 0 0 0 0 0 0 0 0 0 3.684 0 0 0 0 0 0
30 0 0 0 0 0 0 0 0 0 0 0 0 0 3.684 -14.0 0 0 0 0
31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.684 0 0 0 0
32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.562 10.22 0 0
33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.562 0 0
34 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.449 11.11
35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.448

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
0.374995 standard
0.250178 standard
1.0 standard
0.249993 standard
0.0483295 standard
0.174988 standard
0.173621 standard
0.0481048 standard
0.372027 standard
0.287566 standard
1.0 standard
0.248779 standard
0.494789 standard
0.373655 standard
0.267092 standard
1.0 standard
0.249432 standard
0.497245 standard
0.374241 standard
0.259706 standard
1.0 standard
0.249686 standard
0.497257 standard
0.37441 standard
0.257683 standard
1.0 standard
0.249752 standard
0.496731 standard
0.374519 standard
0.256242 standard
1.0 standard
0.2498 standard
0.495823 standard
0.374889 standard
0.251576 standard
1.0 standard
0.24995 standard
0.0165032 standard
0.421929 standard
0.0165332 standard
0.374953 standard
0.250703 standard
1.0 standard
0.249981 standard
0.0246097 standard
0.285509 standard
0.285509 standard
0.0246097 standard
0.374977 standard
0.250397 standard
1.0 standard
0.249989 standard
0.0331209 standard
0.218899 standard
0.218247 standard
0.03311 standard
0.374988 standard
0.250255 standard
1.0 standard
0.249992 standard
0.0413981 standard
0.189268 standard
0.190311 standard
0.0412328 standard
0.374995 standard
0.250178 standard
1.0 standard
0.249993 standard
0.0483286 standard
0.17499 standard
0.173622 standard
0.0481048 standard
0.374999 standard
0.250132 standard
1.0 standard
0.249992 standard
0.0543657 standard
0.164767 standard
0.164774 standard
0.0543354 standard
0.375001 standard
0.250115 standard
1.0 standard
0.249991 standard
0.0571032 standard
0.161289 standard
0.160786 standard
0.057134 standard
0.375003 standard
0.250101 standard
1.0 standard
0.249991 standard
0.0596826 standard
0.157354 standard
0.157832 standard
0.0596507 standard
0.375006 standard
0.250081 standard
1.0 standard
0.249989 standard
0.0637889 standard
0.1523 standard
0.151986 standard
0.0638794 standard
0.375008 standard
0.250073 standard
1.0 standard
0.249988 standard
0.0661631 standard
0.150278 standard
0.150287 standard
0.0656612 standard
0.375009 standard
0.250066 standard
1.0 standard
0.249987 standard
0.0675595 standard
0.147724 standard
0.147724 standard
0.0675595 standard
0.375018 standard
0.250041 standard
1.0 standard
0.249979 standard
0.0755988 standard
0.13898 standard
0.138496 standard
0.0755947 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