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-(2-Hydroxy-4-methoxyphenyl)ethan-1-one

Simulation outputs:

InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02960
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
Note 1 not very clean sample (10-20% contaminant)

Sample description:

Compound Type Concentration
1-(2-Hydroxy-4-methoxyphenyl)ethan-1-one 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 17 18 19 20 21
13 2.603 -14.0 -14.0 0 0 0 0 0 0
14 0 2.603 -14.0 0 0 0 0 0 0
15 0 0 2.603 0 0 0 0 0 0
16 0 0 0 3.88 -14.0 -14.0 0 0 0
17 0 0 0 0 3.88 -14.0 0 0 0
18 0 0 0 0 0 3.88 0 0 0
19 0 0 0 0 0 0 6.628 9.392 1.526
20 0 0 0 0 0 0 0 7.894 0
21 0 0 0 0 0 0 0 0 6.528

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
1.0 standard
0.999848 standard
0.219022 standard
0.219509 standard
0.113284 standard
0.113505 standard
0.113477 standard
0.112798 standard
0.168238 standard
0.168324 standard
0.999279 standard
1.0 standard
0.375298 standard
0.147928 standard
0.171415 standard
0.117621 standard
0.999516 standard
1.0 standard
0.405305 standard
0.137082 standard
0.12108 standard
0.170537 standard
0.135234 standard
1.0 standard
0.999235 standard
0.276319 standard
0.185253 standard
0.130828 standard
0.117357 standard
0.178104 standard
0.150485 standard
0.999636 standard
1.0 standard
0.257775 standard
0.149931 standard
0.129068 standard
0.116961 standard
0.17844 standard
0.153355 standard
1.0 standard
0.999946 standard
0.248471 standard
0.135707 standard
0.127259 standard
0.11622 standard
0.178055 standard
0.155207 standard
1.0 standard
0.999052 standard
0.213963 standard
0.229695 standard
0.115838 standard
0.106479 standard
0.118024 standard
0.111606 standard
0.171363 standard
0.164521 standard
1.0 standard
0.999544 standard
0.217025 standard
0.225539 standard
0.114953 standard
0.109991 standard
0.114636 standard
0.111292 standard
0.168866 standard
0.167672 standard
0.999421 standard
1.0 standard
0.218141 standard
0.222593 standard
0.112741 standard
0.110248 standard
0.112377 standard
0.110623 standard
0.168098 standard
0.168136 standard
1.0 standard
0.999863 standard
0.220082 standard
0.222122 standard
0.11232 standard
0.111577 standard
0.113866 standard
0.112953 standard
0.168393 standard
0.168251 standard
0.999367 standard
1.0 standard
0.218859 standard
0.219415 standard
0.113266 standard
0.113376 standard
0.113357 standard
0.11282 standard
0.1684 standard
0.168184 standard
1.0 standard
0.999876 standard
0.219876 standard
0.22035 standard
0.111972 standard
0.112162 standard
0.112267 standard
0.111727 standard
0.168415 standard
0.168395 standard
0.999984 standard
1.0 standard
0.222474 standard
0.22274 standard
0.111054 standard
0.111409 standard
0.111446 standard
0.11075 standard
0.168405 standard
0.168218 standard
1.0 standard
0.999748 standard
0.216923 standard
0.216829 standard
0.112595 standard
0.112964 standard
0.112884 standard
0.112343 standard
0.168415 standard
0.167961 standard
0.999658 standard
1.0 standard
0.22109 standard
0.221043 standard
0.109722 standard
0.110285 standard
0.112493 standard
0.112111 standard
0.168443 standard
0.168373 standard
0.999631 standard
1.0 standard
0.221645 standard
0.221694 standard
0.112514 standard
0.112918 standard
0.110319 standard
0.109701 standard
0.168107 standard
0.168241 standard
0.999958 standard
1.0 standard
0.217286 standard
0.217385 standard
0.113083 standard
0.113595 standard
0.110845 standard
0.1104 standard
0.168116 standard
0.168205 standard
0.999805 standard
1.0 standard
0.21915 standard
0.219243 standard
0.111167 standard
0.11164 standard
0.111506 standard
0.111214 standard
0.167975 standard
0.168143 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