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)

3-(1H-pyrrol-1-yl)propanenitrile

Simulation outputs:

InChI=1S/C7H8N2/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3,7H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01820
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H8N2/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3,7H2
Note 1 coupling 10,14 and 11,15 small

Sample description:

Compound Type Concentration
3-(1H-pyrrol-1-yl)propanenitrile 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

10 11 12 13 14 15 16 17
10 6.222 7.0 0 0 3.361 0 0 0
11 0 6.222 0 0 0 3.361 0 0
12 0 0 2.95 9.96 0 0 6.375 6.375
13 0 0 0 2.95 0 0 6.375 6.375
14 0 0 0 0 6.909 1.5 0 0
15 0 0 0 0 0 6.909 0 0
16 0 0 0 0 0 0 4.268 -14.0
17 0 0 0 0 0 0 0 4.268

Spectra

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

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PPM Amplitude Peak Type
0.484553 standard
0.941266 standard
0.484553 standard
0.484563 standard
0.941284 standard
0.484563 standard
1.0 standard
0.993212 standard
0.339699 standard
0.822196 standard
0.559046 standard
0.559888 standard
0.822077 standard
0.33964 standard
0.999994 standard
0.0520981 standard
0.0520291 standard
1.0 standard
0.394403 standard
0.887724 standard
0.542691 standard
0.542794 standard
0.887851 standard
0.394557 standard
1.0 standard
0.999924 standard
0.421739 standard
0.913886 standard
0.53253 standard
0.532579 standard
0.913169 standard
0.421836 standard
1.0 standard
0.998945 standard
0.429607 standard
0.92121 standard
0.52774 standard
0.527775 standard
0.920474 standard
0.429688 standard
1.0 standard
0.998754 standard
0.437517 standard
0.926748 standard
0.525307 standard
0.524671 standard
0.926798 standard
0.438176 standard
1.0 standard
0.999487 standard
0.474208 standard
0.944662 standard
0.499164 standard
0.498521 standard
0.944053 standard
0.474261 standard
1.0 standard
0.999994 standard
0.482634 standard
0.940999 standard
0.487028 standard
0.486985 standard
0.940336 standard
0.482694 standard
0.996031 standard
1.00004 standard
0.48831 standard
0.948686 standard
0.488309 standard
0.488606 standard
0.948832 standard
0.488335 standard
1.00003 standard
1.00003 standard
0.488593 standard
0.94949 standard
0.488933 standard
0.488856 standard
0.94851 standard
0.488687 standard
1.00001 standard
1.00001 standard
0.484549 standard
0.941258 standard
0.484549 standard
0.484559 standard
0.941276 standard
0.484559 standard
1.0 standard
0.993212 standard
0.491288 standard
0.954503 standard
0.491288 standard
0.491301 standard
0.954527 standard
0.491301 standard
1.0 standard
0.999999 standard
0.485682 standard
0.942039 standard
0.484786 standard
0.485696 standard
0.942065 standard
0.4848 standard
0.999999 standard
1.0 standard
0.486564 standard
0.944888 standard
0.487028 standard
0.487027 standard
0.944783 standard
0.487027 standard
1.0 standard
1.0 standard
0.490027 standard
0.953993 standard
0.491277 standard
0.490972 standard
0.951992 standard
0.490972 standard
1.0 standard
1.0 standard
0.485495 standard
0.943564 standard
0.484775 standard
0.485861 standard
0.941684 standard
0.485861 standard
1.0 standard
1.0 standard
0.488283 standard
0.951168 standard
0.489786 standard
0.489452 standard
0.948717 standard
0.489452 standard
1.0 standard
1.0 standard
0.493391 standard
0.95944 standard
0.49428 standard
0.494321 standard
0.95952 standard
0.493433 standard
1.00018 standard
1.00018 standard
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