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)

N-(2-furylmethyl)thiourea

Simulation outputs:

InChI=1S/C6H8N2OS/c7-6(10)8-4-5-2-1-3-9-5/h1-3H,4H2,(H3,7,8,10) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.10522
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H8N2OS/c7-6(10)8-4-5-2-1-3-9-5/h1-3H,4H2,(H3,7,8,10)
Note 1 11?12?13
Note 2 14,15 weak
Note 3 all lines broad

Sample description:

Compound Type Concentration
N-(2-furylmethyl)thiourea 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

11 12 13 14 15
11 6.358 7.85 1.51 0 0
12 0 6.431 1.5 0 0
13 0 0 7.484 0 0
14 0 0 0 4.394 -14.0
15 0 0 0 0 4.394

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
0.35829 standard
0.358695 standard
0.478962 standard
1.0 standard
0.95911 standard
0.490751 standard
1.0 standard
0.923903 standard
0.484243 standard
1.0 standard
0.877416 standard
0.482008 standard
1.0 standard
0.849066 standard
0.481495 standard
1.0 standard
0.818291 standard
0.48116 standard
1.0 standard
0.502794 standard
0.503089 standard
0.479884 standard
1.0 standard
0.414759 standard
0.414772 standard
0.479496 standard
1.0 standard
0.383247 standard
0.383256 standard
0.479282 standard
1.0 standard
0.367761 standard
0.367881 standard
0.479112 standard
1.0 standard
0.358293 standard
0.358698 standard
0.478963 standard
1.0 standard
0.352501 standard
0.352505 standard
0.479575 standard
1.0 standard
0.350507 standard
0.35051 standard
0.478752 standard
1.0 standard
0.348234 standard
0.348237 standard
0.479195 standard
1.0 standard
0.310514 standard
0.344991 standard
0.344993 standard
0.310517 standard
0.478937 standard
1.0 standard
0.311748 standard
0.344233 standard
0.344235 standard
0.31175 standard
0.479186 standard
1.0 standard
0.311891 standard
0.342991 standard
0.342993 standard
0.311893 standard
0.479684 standard
1.0 standard
0.313398 standard
0.337387 standard
0.33818 standard
0.315215 standard
0.479786 standard
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