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)

Khellin

Simulation outputs:

InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01459
Temperature 298 K
pH 7.4
InChI InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
Note 1 None

Sample description:

Compound Type Concentration
khellin Solute 100mM
CDCl3 Solvent 100%
TMS Reference 1%
Show/Hide Spin System Matrix

Spin System Matrix

20 21 22 31 23 24 25 30 29 26 27 28
20 2.421 -14.9 -14.9 0 0 0 0 0 0 0 0 0
21 0 2.421 -14.9 0 0 0 0 0 0 0 0 0
22 0 0 2.421 0 0 0 0 0 0 0 0 0
31 0 0 0 7.279 0 0 0 0 0 0 0 0
23 0 0 0 0 4.205 -11.5 -11.5 0 0 0 0 0
24 0 0 0 0 0 4.205 -11.5 0 0 0 0 0
25 0 0 0 0 0 0 4.205 0 0 0 0 0
30 0 0 0 0 0 0 0 7.644 2.17 0 0 0
29 0 0 0 0 0 0 0 0 7.031 0 0 0
26 0 0 0 0 0 0 0 0 0 4.068 -11.5 -11.5
27 0 0 0 0 0 0 0 0 0 0 4.068 -11.5
28 0 0 0 0 0 0 0 0 0 0 0 4.068

Spectra

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

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PPM Amplitude Peak Type
0.999379 standard
0.999954 standard
1.0 standard
0.119204 standard
0.119205 standard
0.214895 standard
0.1192 standard
0.1192 standard
0.992391 standard
1.0 standard
0.999866 standard
0.111437 standard
0.128712 standard
0.215454 standard
0.12782 standard
0.110911 standard
0.99746 standard
1.0 standard
0.999757 standard
0.114009 standard
0.125388 standard
0.215257 standard
0.125023 standard
0.113752 standard
0.998144 standard
0.999242 standard
1.0 standard
0.115239 standard
0.123733 standard
0.215069 standard
0.123536 standard
0.115088 standard
0.998384 standard
0.999253 standard
1.0 standard
0.115722 standard
0.123258 standard
0.21503 standard
0.123105 standard
0.1156 standard
0.998654 standard
0.999708 standard
1.0 standard
0.116059 standard
0.122838 standard
0.215041 standard
0.122716 standard
0.115959 standard
0.999199 standard
1.0 standard
0.999259 standard
0.11941 standard
0.119414 standard
0.214896 standard
0.119385 standard
0.119384 standard
0.99935 standard
0.998781 standard
1.0 standard
0.11957 standard
0.119571 standard
0.214835 standard
0.119258 standard
0.119257 standard
1.0 standard
0.998815 standard
0.99999 standard
0.119583 standard
0.119584 standard
0.214867 standard
0.119178 standard
0.119177 standard
0.999487 standard
1.0 standard
0.999862 standard
0.119198 standard
0.119198 standard
0.214896 standard
0.119194 standard
0.119194 standard
1.0 standard
0.999331 standard
0.998768 standard
0.119546 standard
0.119547 standard
0.214801 standard
0.119543 standard
0.119543 standard
1.0 standard
0.999512 standard
0.999579 standard
0.119482 standard
0.119482 standard
0.214868 standard
0.11948 standard
0.11948 standard
0.99955 standard
0.999446 standard
1.0 standard
0.119427 standard
0.119427 standard
0.21486 standard
0.119425 standard
0.119425 standard
1.0 standard
0.999952 standard
0.998983 standard
0.118798 standard
0.118798 standard
0.214854 standard
0.119574 standard
0.119574 standard
1.0 standard
0.999499 standard
0.99983 standard
0.11959 standard
0.11959 standard
0.21488 standard
0.119589 standard
0.119589 standard
0.999614 standard
0.999696 standard
1.0 standard
0.119338 standard
0.119338 standard
0.214878 standard
0.119336 standard
0.119336 standard
1.0 standard
0.998807 standard
0.999821 standard
0.119163 standard
0.119163 standard
0.214828 standard
0.119162 standard
0.119162 standard
0.999742 standard
1.0 standard
0.999627 standard
0.119193 standard
0.119193 standard
0.21488 standard
0.119192 standard
0.119192 standard
0.999925 standard
1.0 standard
0.99972 standard
0.119107 standard
0.119107 standard
0.214898 standard
0.119106 standard
0.119106 standard
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