Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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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)

O-Cresol

Simulation outputs:

InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02072
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
Note 1 Oscar Li

Sample description:

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

Spin System Matrix

9 10 11 12 13 14 15
9 2.204 -12.4 -12.4 0 0 0 0
10 0 2.204 -12.4 0 0 0 0
11 0 0 2.204 0 0 0 0
12 0 0 0 6.907 7.368 7.78 0
13 0 0 0 0 7.144 0 7.78
14 0 0 0 0 0 7.207 0
15 0 0 0 0 0 0 6.894

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
0.185863 standard
0.136923 standard
0.238226 standard
0.223969 standard
0.106344 standard
0.102483 standard
0.170468 standard
0.0830806 standard
0.182721 standard
0.165617 standard
1.0 standard
0.46112 standard
0.335075 standard
0.0979661 standard
1.0 standard
0.302443 standard
0.264643 standard
0.240995 standard
0.318999 standard
0.114923 standard
1.0 standard
0.140091 standard
0.282564 standard
0.203621 standard
0.186862 standard
0.332929 standard
0.138339 standard
1.0 standard
0.146895 standard
0.279008 standard
0.187288 standard
0.173259 standard
0.311102 standard
0.143583 standard
1.0 standard
0.152814 standard
0.276206 standard
0.175659 standard
0.163124 standard
0.278807 standard
0.145563 standard
1.0 standard
0.196998 standard
0.305463 standard
0.131522 standard
0.121872 standard
0.167657 standard
0.246508 standard
0.154238 standard
1.0 standard
0.229056 standard
0.355912 standard
0.117268 standard
0.111096 standard
0.164551 standard
0.0855179 standard
0.192029 standard
0.16051 standard
1.0 standard
0.207276 standard
0.306283 standard
0.110474 standard
0.105689 standard
0.169325 standard
0.0825519 standard
0.184934 standard
0.163395 standard
1.0 standard
0.18585 standard
0.136891 standard
0.238191 standard
0.223933 standard
0.106332 standard
0.102475 standard
0.170463 standard
0.0830775 standard
0.182714 standard
0.165615 standard
1.0 standard
0.178135 standard
0.132041 standard
0.218208 standard
0.197501 standard
0.103169 standard
0.100413 standard
0.17037 standard
0.0840903 standard
0.18031 standard
0.167365 standard
1.0 standard
0.175513 standard
0.219709 standard
0.186785 standard
0.100961 standard
0.0984025 standard
0.170685 standard
0.0853471 standard
0.179221 standard
0.16819 standard
1.0 standard
0.174536 standard
0.230767 standard
0.182633 standard
0.100157 standard
0.0979099 standard
0.171299 standard
0.0856864 standard
0.178169 standard
0.169243 standard
1.0 standard
0.173926 standard
0.249926 standard
0.181787 standard
0.0988611 standard
0.0974591 standard
0.170394 standard
0.085908 standard
0.177104 standard
0.170078 standard
1.0 standard
0.173817 standard
0.262038 standard
0.177928 standard
0.0976119 standard
0.0963653 standard
0.169307 standard
0.0876742 standard
0.176668 standard
0.170431 standard
1.0 standard
0.174187 standard
0.244544 standard
0.17679 standard
0.0962077 standard
0.0949943 standard
0.169961 standard
0.0879395 standard
0.175289 standard
0.171581 standard
1.0 standard
0.173861 standard
0.222843 standard
0.176941 standard
0.0959788 standard
0.0947803 standard
0.169552 standard
0.0880663 standard
0.175136 standard
0.17162 standard
1.0 standard
0.174036 standard
0.197217 standard
0.131365 standard
0.174954 standard
0.0948511 standard
0.0941963 standard
0.169628 standard
0.0893097 standard
0.174421 standard
0.172486 standard
1.0 standard
0.174376 standard
0.182791 standard
0.104769 standard
0.173845 standard
0.0935144 standard
0.0921559 standard
0.169162 standard
0.0902384 standard
0.173601 standard
0.172766 standard
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