Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

2-(3-Methoxyphenyl)acetic acid

Simulation outputs:

InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02714
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Note 1 17?18

Sample description:

Compound Type Concentration
2-(3-Methoxyphenyl)acetic acid 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 3.829 -14.0 -14.0 0 0 0 0 0 0
14 0 3.829 -14.0 0 0 0 0 0 0
15 0 0 3.829 0 0 0 0 0 0
16 0 0 0 7.306 8.324 8.324 0 0 0
17 0 0 0 0 6.914 0 0 0 0
18 0 0 0 0 0 6.892 0 0 0
19 0 0 0 0 0 0 6.897 0 0
20 0 0 0 0 0 0 0 3.5 -14.0
21 0 0 0 0 0 0 0 0 3.5

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

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PPM Amplitude Peak Type
0.666485 standard
1.0 standard
0.171126 standard
0.422105 standard
0.180125 standard
0.177779 standard
0.091857 standard
0.168706 standard
0.0804222 standard
0.67068 standard
1.0 standard
0.0954254 standard
0.162763 standard
0.393129 standard
0.414064 standard
0.193696 standard
0.087634 standard
0.047404 standard
0.0340571 standard
0.667957 standard
1.0 standard
0.137293 standard
0.175058 standard
0.380218 standard
0.32468 standard
0.322475 standard
0.155004 standard
0.070554 standard
0.0858281 standard
0.0449284 standard
0.664961 standard
1.0 standard
0.159373 standard
0.188915 standard
0.377032 standard
0.286127 standard
0.275547 standard
0.136147 standard
0.121598 standard
0.0523281 standard
0.665532 standard
1.0 standard
0.164731 standard
0.194987 standard
0.377364 standard
0.27449 standard
0.260755 standard
0.130094 standard
0.133464 standard
0.0552113 standard
0.666642 standard
1.0 standard
0.167917 standard
0.201228 standard
0.378667 standard
0.265724 standard
0.249248 standard
0.125358 standard
0.142137 standard
0.0576819 standard
0.666554 standard
1.0 standard
0.172395 standard
0.443618 standard
0.239138 standard
0.202626 standard
0.104629 standard
0.165207 standard
0.0703814 standard
0.665608 standard
1.0 standard
0.171899 standard
0.466424 standard
0.276723 standard
0.189236 standard
0.0980309 standard
0.167554 standard
0.0751772 standard
0.666371 standard
1.0 standard
0.17166 standard
0.394159 standard
0.37307 standard
0.183316 standard
0.094944 standard
0.168303 standard
0.0777762 standard
0.665431 standard
1.0 standard
0.171236 standard
0.396874 standard
0.201988 standard
0.179835 standard
0.093008 standard
0.168461 standard
0.0792972 standard
0.665338 standard
1.0 standard
0.171008 standard
0.421816 standard
0.180002 standard
0.177657 standard
0.091794 standard
0.16859 standard
0.0803671 standard
0.666597 standard
1.0 standard
0.170826 standard
0.472044 standard
0.173629 standard
0.176316 standard
0.09101 standard
0.168819 standard
0.0812462 standard
0.666407 standard
1.0 standard
0.170667 standard
0.494724 standard
0.171988 standard
0.175719 standard
0.090657 standard
0.16881 standard
0.0815071 standard
0.666643 standard
1.0 standard
0.170608 standard
0.506071 standard
0.170873 standard
0.175242 standard
0.090372 standard
0.168858 standard
0.0817931 standard
0.666889 standard
1.0 standard
0.170431 standard
0.493912 standard
0.169559 standard
0.174474 standard
0.08991 standard
0.168937 standard
0.0822832 standard
0.663461 standard
1.0 standard
0.169888 standard
0.473837 standard
0.168781 standard
0.173729 standard
0.089469 standard
0.168581 standard
0.0823102 standard
0.66444 standard
1.0 standard
0.171611 standard
0.447938 standard
0.168558 standard
0.173542 standard
0.089357 standard
0.167087 standard
0.0841261 standard
0.665435 standard
1.0 standard
0.172234 standard
0.224164 standard
0.36168 standard
0.170576 standard
0.169761 standard
0.0859861 standard
0.16892 standard
0.085914 standard
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