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 entry NMR-STAR

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

5-Methylfuran-2-carbaldehyde

Simulation outputs:

InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01216
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
Note 1 Oscar Li

Sample description:

Compound Type Concentration
5-Methylfuran-2-carbaldehyde solute 100mM
Acetone-d6 solvent 100.0%
TMS reference 0.05%
Show/Hide Spin System Matrix

Spin System Matrix

9 10 11 12 13 14
9 2.413 0 -12.4 0 0 0
10 0 2.413 0 0 0 0
11 0 0 2.413 0 0 0
12 0 0 0 6.393 3.465 0
13 0 0 0 0 7.344 0
14 0 0 0 0 0 9.533

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
0.177793 standard
0.17778 standard
0.177793 standard
0.17778 standard
0.333324 standard
1.0 standard
0.163892 standard
0.192101 standard
0.19211 standard
0.163856 standard
0.333324 standard
1.0 standard
0.168484 standard
0.187334 standard
0.187337 standard
0.168488 standard
0.333336 standard
1.0 standard
0.17078 standard
0.184899 standard
0.18493 standard
0.170756 standard
0.333315 standard
1.0 standard
0.171578 standard
0.184154 standard
0.184155 standard
0.17158 standard
0.333334 standard
1.0 standard
0.17215 standard
0.183473 standard
0.183532 standard
0.172214 standard
0.333334 standard
1.0 standard
0.177792 standard
0.177782 standard
0.177913 standard
0.177902 standard
0.333326 standard
1.0 standard
0.177907 standard
0.177907 standard
0.177727 standard
0.177727 standard
0.333333 standard
1.0 standard
0.177668 standard
0.177667 standard
0.177908 standard
0.177906 standard
0.333334 standard
1.0 standard
0.177779 standard
0.177666 standard
0.177804 standard
0.177641 standard
0.333216 standard
1.0 standard
0.177872 standard
0.177405 standard
0.177872 standard
0.177405 standard
0.332833 standard
1.0 standard
0.177785 standard
0.177784 standard
0.177785 standard
0.177784 standard
0.333334 standard
1.0 standard
0.17809 standard
0.178089 standard
0.177637 standard
0.177637 standard
0.333333 standard
1.0 standard
0.177688 standard
0.177506 standard
0.177688 standard
0.177506 standard
0.333204 standard
1.0 standard
0.177729 standard
0.177695 standard
0.177729 standard
0.177695 standard
0.333309 standard
1.0 standard
0.177715 standard
0.177553 standard
0.177715 standard
0.177553 standard
0.333218 standard
1.0 standard
0.177785 standard
0.177785 standard
0.177785 standard
0.177785 standard
0.333333 standard
1.0 standard
0.177778 standard
0.177775 standard
0.177778 standard
0.177775 standard
0.333539 standard
1.0 standard
0.177489 standard
0.177625 standard
0.17772 standard
0.177393 standard
0.333017 standard
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