Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

ALATIS cross link

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-Hydroxycinnamic-acid

Simulation outputs:

InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01145
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
Note 1 15?18
Note 2 16,13?17,14

Sample description:

Compound Type Concentration
4-Coumarate Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

16 13 14 17 15 18
16 7.5 8.29 0 0 0 0
13 0 6.904 0 0 0 0
14 0 0 6.904 8.29 0 0
17 0 0 0 7.5 0 0
15 0 0 0 0 7.333 16.037
18 0 0 0 0 0 6.365

Spectra

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

Help

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PPM Amplitude Peak Type
1.125e-06 standard
0.456498 standard
0.495388 standard
0.935515 standard
0.999686 standard
0.495967 standard
0.457416 standard
1.00001 standard
0.93575 standard
4.3125e-05 standard
0.230883 standard
0.518072 standard
0.52437 standard
1.0 standard
0.554983 standard
0.999798 standard
0.586775 standard
2.0125e-05 standard
0.283418 standard
0.487104 standard
0.614001 standard
0.950767 standard
0.501107 standard
1.0 standard
0.626052 standard
1.0125e-05 standard
0.268947 standard
0.402975 standard
0.571731 standard
0.793212 standard
0.409981 standard
1.0 standard
0.576342 standard
9.125e-06 standard
0.328903 standard
0.471559 standard
0.695296 standard
0.930967 standard
0.478303 standard
1.0 standard
0.69944 standard
8.125e-06 standard
0.354162 standard
0.490076 standard
0.745634 standard
0.969842 standard
0.495984 standard
0.443714 standard
1.0 standard
0.74896 standard
2.125e-06 standard
0.423075 standard
0.498137 standard
0.874383 standard
0.998236 standard
0.500068 standard
0.428246 standard
1.00001 standard
0.875252 standard
1.125e-06 standard
0.445167 standard
0.496435 standard
0.91494 standard
0.999524 standard
0.497401 standard
0.446972 standard
1.00001 standard
0.915187 standard
1.125e-06 standard
0.456468 standard
0.49537 standard
0.935497 standard
0.999686 standard
0.495963 standard
0.457401 standard
1.00001 standard
0.935731 standard
0.46352 standard
0.494879 standard
0.948856 standard
0.999811 standard
0.495273 standard
0.464107 standard
1.00001 standard
0.94901 standard
0.467999 standard
0.49423 standard
0.956598 standard
0.999877 standard
0.494506 standard
0.468373 standard
1.00001 standard
0.956707 standard
0.480417 standard
0.503413 standard
0.999911 standard
0.999912 standard
0.503622 standard
0.480692 standard
1.00001 standard
0.999993 standard
0.481207 standard
0.502668 standard
0.999925 standard
0.999926 standard
0.502826 standard
0.481414 standard
1.00001 standard
0.999997 standard
0.481636 standard
0.501751 standard
0.999937 standard
0.999938 standard
0.501943 standard
0.481872 standard
1.00001 standard
1.0 standard
0.491354 standard
0.491924 standard
1.00001 standard
1.00001 standard
0.49152 standard
0.492116 standard
0.999593 standard
0.999585 standard
0.49184 standard
0.491841 standard
0.999959 standard
0.99996 standard
0.491923 standard
0.491947 standard
1.00001 standard
1.0 standard
0.491667 standard
0.491668 standard
0.999439 standard
0.99944 standard
0.491813 standard
0.491833 standard
1.00001 standard
1.00001 standard
0.491838 standard
0.491839 standard
0.999973 standard
0.999974 standard
0.491928 standard
0.491943 standard
1.00001 standard
1.00001 standard
0.491771 standard
0.491772 standard
1.00001 standard
1.00001 standard
0.491836 standard
0.491845 standard
0.999364 standard
0.999362 standard
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