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)

3-Methoxyphenethyl alcohol

Simulation outputs:

InChI=1S/C9H12O2/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7,10H,5-6H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01147
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H12O2/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7,10H,5-6H2,1H3
Note 1 19,18?20,21
Note 2 17?16

Sample description:

Compound Type Concentration
3-Methoxyphenethyl alcohol 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

12 13 14 15 16 17 18 19 20 21 22
12 3.83 -14.0 -14.0 0 0 0 0 0 0 0 0
13 0 3.83 -14.0 0 0 0 0 0 0 0 0
14 0 0 3.83 0 0 0 0 0 0 0 0
15 0 0 0 7.319 8.249 8.249 0 0 0 0 0
16 0 0 0 0 6.942 0 0 0 0 0 1.627
17 0 0 0 0 0 6.893 0 0 0 0 2.395
18 0 0 0 0 0 0 2.843 -14.0 7.035 7.035 0
19 0 0 0 0 0 0 0 2.843 7.035 7.035 0
20 0 0 0 0 0 0 0 0 3.83 -14.0 0
21 0 0 0 0 0 0 0 0 0 3.83 0
22 0 0 0 0 0 0 0 0 0 0 6.919

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
0.130079 standard
0.253862 standard
0.129709 standard
0.144922 standard
1.00021 standard
0.14459 standard
0.0655181 standard
0.0790428 standard
0.0678237 standard
0.0890285 standard
0.138496 standard
0.0950538 standard
0.089682 standard
0.0766013 standard
0.0905232 standard
0.0825059 standard
0.0687254 standard
0.126054 standard
0.0601149 standard
0.0696991 standard
0.073309 standard
0.201564 standard
0.159874 standard
0.178971 standard
1.0 standard
0.0890093 standard
0.074683 standard
0.157922 standard
0.331982 standard
0.252771 standard
0.135151 standard
0.0685853 standard
0.0434581 standard
0.0187981 standard
0.0167241 standard
0.0192231 standard
0.0919161 standard
0.224324 standard
0.152517 standard
0.170191 standard
1.0 standard
0.106215 standard
0.0469521 standard
0.093142 standard
0.16533 standard
0.309298 standard
0.180074 standard
0.0949344 standard
0.0485112 standard
0.0655871 standard
0.0183021 standard
0.0240381 standard
0.102773 standard
0.23693 standard
0.148324 standard
0.165191 standard
1.00001 standard
0.117221 standard
0.0509554 standard
0.0915908 standard
0.191494 standard
0.306806 standard
0.145892 standard
0.0765506 standard
0.0717173 standard
0.0156521 standard
0.0279533 standard
0.106246 standard
0.240615 standard
0.146392 standard
0.163273 standard
1.0 standard
0.120464 standard
0.0524293 standard
0.0898321 standard
0.207934 standard
0.308439 standard
0.137502 standard
0.0704883 standard
0.0252161 standard
0.072396 standard
0.029714 standard
0.109358 standard
0.24335 standard
0.145067 standard
0.161734 standard
1.00001 standard
0.123362 standard
0.0536731 standard
0.0881023 standard
0.226023 standard
0.310616 standard
0.131396 standard
0.066927 standard
0.0226192 standard
0.0726102 standard
0.031695 standard
0.121822 standard
0.2514 standard
0.137572 standard
0.153397 standard
1.00009 standard
0.13621 standard
0.0694842 standard
0.0706597 standard
0.347343 standard
0.107729 standard
0.0569055 standard
0.0899984 standard
0.0447123 standard
0.12684 standard
0.252716 standard
0.132207 standard
0.147563 standard
1.00007 standard
0.14166 standard
0.0617598 standard
0.080774 standard
0.159793 standard
0.15728 standard
0.16946 standard
0.185406 standard
0.0990128 standard
0.0682465 standard
0.115087 standard
0.051458 standard
0.128964 standard
0.253258 standard
0.130744 standard
0.145969 standard
1.00028 standard
0.143446 standard
0.0631082 standard
0.0811597 standard
0.0645022 standard
0.10745 standard
0.147453 standard
0.106258 standard
0.107602 standard
0.0942413 standard
0.0843162 standard
0.0699569 standard
0.123964 standard
0.0572646 standard
0.129707 standard
0.253198 standard
0.13052 standard
0.145838 standard
1.00022 standard
0.144296 standard
0.0648169 standard
0.0799513 standard
0.0664472 standard
0.0947097 standard
0.141422 standard
0.0971047 standard
0.0938481 standard
0.0919196 standard
0.0826911 standard
0.0695207 standard
0.125517 standard
0.059415 standard
0.130133 standard
0.253221 standard
0.129763 standard
0.144989 standard
1.00021 standard
0.144658 standard
0.0655041 standard
0.0790258 standard
0.0678097 standard
0.0890095 standard
0.138467 standard
0.0950348 standard
0.089663 standard
0.0765853 standard
0.0905042 standard
0.0824889 standard
0.0687104 standard
0.126027 standard
0.0601009 standard
0.129966 standard
0.253212 standard
0.12987 standard
0.145062 standard
1.00007 standard
0.144391 standard
0.0661959 standard
0.0782661 standard
0.0684012 standard
0.0854446 standard
0.136999 standard
0.0927676 standard
0.0875756 standard
0.0773574 standard
0.0889938 standard
0.0816674 standard
0.0679968 standard
0.126113 standard
0.0607409 standard
0.129941 standard
0.253111 standard
0.129889 standard
0.145164 standard
1.00008 standard
0.14444 standard
0.0665964 standard
0.0781046 standard
0.069195 standard
0.08456 standard
0.13609 standard
0.0932095 standard
0.0867651 standard
0.0776177 standard
0.0884595 standard
0.0815437 standard
0.0676958 standard
0.12608 standard
0.0609511 standard
0.129882 standard
0.253683 standard
0.129882 standard
0.145184 standard
1.00009 standard
0.14441 standard
0.0669969 standard
0.0779796 standard
0.0695387 standard
0.0836028 standard
0.13638 standard
0.0937174 standard
0.08581 standard
0.0773272 standard
0.0876488 standard
0.0809284 standard
0.06749 standard
0.126286 standard
0.0611321 standard
0.129889 standard
0.252853 standard
0.130079 standard
0.145322 standard
1.00012 standard
0.144451 standard
0.0676825 standard
0.0776011 standard
0.0698923 standard
0.0819035 standard
0.135559 standard
0.0941494 standard
0.0845844 standard
0.07734 standard
0.0879862 standard
0.0820975 standard
0.0670541 standard
0.126256 standard
0.0615389 standard
0.130005 standard
0.254217 standard
0.130052 standard
0.145232 standard
1.00013 standard
0.144469 standard
0.0680642 standard
0.0777184 standard
0.0699061 standard
0.0811352 standard
0.135909 standard
0.093079 standard
0.0838343 standard
0.0767768 standard
0.0878979 standard
0.0822628 standard
0.0669642 standard
0.12618 standard
0.0617359 standard
0.130181 standard
0.253539 standard
0.130181 standard
0.144917 standard
1.00014 standard
0.144505 standard
0.0694061 standard
0.0788119 standard
0.0693693 standard
0.0796272 standard
0.134673 standard
0.0945752 standard
0.0852829 standard
0.0791324 standard
0.0879178 standard
0.0825637 standard
0.0655438 standard
0.126143 standard
0.0628589 standard
0.130345 standard
0.25397 standard
0.130166 standard
0.145437 standard
1.00023 standard
0.144897 standard
0.0706629 standard
0.0783048 standard
0.07037 standard
0.0778667 standard
0.0967804 standard
0.133702 standard
0.0940855 standard
0.0865679 standard
0.0822787 standard
0.0841337 standard
0.0795061 standard
0.0643779 standard
0.126491 standard
0.0643779 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