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)

Methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate

Simulation outputs:

InChI=1S/C8H11NO2/c1-5-4-7(6(2)9-5)8(10)11-3/h4,9H,1-3H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01670
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H11NO2/c1-5-4-7(6(2)9-5)8(10)11-3/h4,9H,1-3H3
Note 1 12,13,14?15,16,17

Sample description:

Compound Type Concentration
Methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate 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

12 13 14 15 16 17 18 19 20 21
12 2.156 -14.0 -14.0 0 0 0 0 0 0 0
13 0 2.156 -14.0 0 0 0 0 0 0 0
14 0 0 2.156 0 0 0 0 0 0 0
15 0 0 0 2.408 -14.0 -14.0 0 0 0 0
16 0 0 0 0 2.408 -14.0 0 0 0 0
17 0 0 0 0 0 2.408 0 0 0 0
18 0 0 0 0 0 0 3.78 -14.0 -14.0 0
19 0 0 0 0 0 0 0 3.78 -14.0 0
20 0 0 0 0 0 0 0 0 3.78 0
21 0 0 0 0 0 0 0 0 0 6.169

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.99887 standard
0.999716 standard
0.328922 standard
1.0 standard
0.999922 standard
0.990397 standard
0.325089 standard
1.0 standard
0.999067 standard
0.995729 standard
0.326564 standard
1.0 standard
0.999832 standard
0.997252 standard
0.327943 standard
1.0 standard
0.999003 standard
0.997837 standard
0.328166 standard
1.0 standard
0.9992 standard
0.997858 standard
0.328051 standard
1.0 standard
0.999553 standard
0.998756 standard
0.328589 standard
1.0 standard
0.999723 standard
0.999152 standard
0.328443 standard
1.0 standard
0.999463 standard
0.998455 standard
0.328301 standard
0.999909 standard
1.0 standard
0.999608 standard
0.328349 standard
1.0 standard
0.999753 standard
0.99874 standard
0.328478 standard
1.0 standard
0.99925 standard
0.9997 standard
0.328381 standard
1.0 standard
0.999931 standard
0.99981 standard
0.328741 standard
0.999316 standard
0.999444 standard
1.0 standard
0.328311 standard
1.0 standard
0.999144 standard
0.999875 standard
0.328033 standard
1.0 standard
0.999909 standard
0.99999 standard
0.328968 standard
0.99994 standard
0.999477 standard
1.0 standard
0.328148 standard
0.999393 standard
1.0 standard
0.999926 standard
0.32914 standard
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