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)

4-(2-Furyl)aniline

Simulation outputs:

InChI=1S/C10H9NO/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h1-7H,11H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01976
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H9NO/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h1-7H,11H2
Note 1 None

Sample description:

Compound Type Concentration
4-(2-Furyl)aniline 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

13 14 15 16 17 18 19
13 6.551 3.167 0 0 0 0 1.517
14 0 6.646 0 0 0 0 0
15 0 0 7.574 1.5 8.729 0 0
16 0 0 0 7.574 0 8.729 0
17 0 0 0 0 6.89 1.5 0
18 0 0 0 0 0 6.89 0
19 0 0 0 0 0 0 7.531

Spectra

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

Help

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PPM Amplitude Peak Type
0.503348 standard
0.532073 standard
0.664644 standard
0.609975 standard
0.983547 standard
0.99818 standard
0.799759 standard
0.800121 standard
1.00009 standard
0.984081 standard
0.810752 standard
0.32361 standard
0.47768 standard
0.772994 standard
1.0 standard
0.439737 standard
0.421141 standard
0.538422 standard
0.244678 standard
0.439918 standard
0.642344 standard
1.0 standard
0.442656 standard
0.340474 standard
0.33944 standard
0.45206 standard
0.244448 standard
0.437116 standard
0.584496 standard
1.00001 standard
0.443985 standard
0.332031 standard
0.326343 standard
0.439823 standard
0.253408 standard
0.449446 standard
0.582022 standard
1.0 standard
0.45622 standard
0.325871 standard
0.317182 standard
0.429653 standard
0.260603 standard
0.458147 standard
0.578983 standard
1.00001 standard
0.464923 standard
0.425935 standard
0.500455 standard
0.643646 standard
0.498458 standard
0.827741 standard
0.935793 standard
0.810861 standard
1.0 standard
0.834048 standard
0.465704 standard
0.521607 standard
0.659819 standard
0.555633 standard
0.905323 standard
0.982868 standard
0.789081 standard
0.792992 standard
1.00011 standard
0.90909 standard
0.481601 standard
0.523016 standard
0.6599 standard
0.580067 standard
0.932519 standard
0.99503 standard
0.793582 standard
0.794915 standard
1.00002 standard
0.938301 standard
0.498709 standard
0.53162 standard
0.668919 standard
0.603298 standard
0.98168 standard
0.999179 standard
0.815292 standard
0.815861 standard
1.00002 standard
0.981382 standard
0.503352 standard
0.532077 standard
0.664644 standard
0.609975 standard
0.983547 standard
0.99818 standard
0.799762 standard
0.800124 standard
1.00009 standard
0.984081 standard
0.50452 standard
0.52885 standard
0.663353 standard
0.616029 standard
0.994676 standard
0.996928 standard
0.808186 standard
0.808395 standard
1.0003 standard
0.996957 standard
0.511508 standard
0.529049 standard
0.665155 standard
0.621184 standard
0.995151 standard
0.997293 standard
0.818463 standard
0.818612 standard
1.00049 standard
0.99743 standard
0.507784 standard
0.52928 standard
0.660859 standard
0.619524 standard
1.00042 standard
0.99603 standard
0.793713 standard
0.79387 standard
0.997669 standard
0.994964 standard
0.506274 standard
0.525698 standard
0.658814 standard
0.621818 standard
0.998292 standard
1.00028 standard
0.811132 standard
0.811222 standard
0.999473 standard
1.00102 standard
0.51778 standard
0.535123 standard
0.658342 standard
0.623302 standard
0.995179 standard
1.00042 standard
0.813518 standard
0.813592 standard
0.996231 standard
1.0011 standard
0.509733 standard
0.527304 standard
0.656451 standard
0.623385 standard
1.00031 standard
0.99459 standard
0.792598 standard
0.792675 standard
1.00124 standard
0.995206 standard
0.51077 standard
0.514046 standard
0.640245 standard
0.633844 standard
0.990412 standard
0.993277 standard
0.799862 standard
0.799893 standard
1.00176 standard
1.00161 standard
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