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)

5-Propyl-1H-pyrazol-3-ylamine

Simulation outputs:

InChI=1S/C6H11N3/c1-2-3-5-4-6(7)9-8-5/h4H,2-3H2,1H3,(H3,7,8,9) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02201
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H11N3/c1-2-3-5-4-6(7)9-8-5/h4H,2-3H2,1H3,(H3,7,8,9)
Note 1 None

Sample description:

Compound Type Concentration
5-Propyl-1H-pyrazol-3-ylamine 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 0.887 -14.0 -14.0 7.996 7.996 0 0 0
11 0 0.887 -14.0 7.996 7.996 0 0 0
12 0 0 0.887 7.996 7.996 0 0 0
13 0 0 0 1.595 -14.0 8.026 8.026 0
14 0 0 0 0 1.595 8.026 8.026 0
15 0 0 0 0 0 2.521 -14.0 0
16 0 0 0 0 0 0 2.521 0
17 0 0 0 0 0 0 0 5.585

Spectra

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

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PPM Amplitude Peak Type
0.498485 standard
1.0 standard
0.513495 standard
0.0480258 standard
0.213196 standard
0.412254 standard
0.415541 standard
0.211247 standard
0.0462426 standard
0.340046 standard
0.667057 standard
0.339037 standard
0.658961 standard
0.244873 standard
0.209152 standard
0.208437 standard
1.0 standard
0.730501 standard
0.182157 standard
0.27219 standard
0.331157 standard
0.285377 standard
0.196291 standard
0.106845 standard
0.0709811 standard
0.475141 standard
0.624535 standard
0.18653 standard
0.926344 standard
0.309942 standard
1.0 standard
0.697548 standard
0.0928412 standard
0.252 standard
0.347452 standard
0.317201 standard
0.194775 standard
0.058579 standard
0.47814 standard
0.677465 standard
0.243936 standard
0.910277 standard
0.356821 standard
1.00001 standard
0.658055 standard
0.075234 standard
0.235853 standard
0.360725 standard
0.342077 standard
0.191761 standard
0.0540975 standard
0.461888 standard
0.702895 standard
0.285724 standard
0.858685 standard
0.371216 standard
1.0 standard
0.640332 standard
0.070598 standard
0.230614 standard
0.365763 standard
0.348381 standard
0.191112 standard
0.0524661 standard
0.450319 standard
0.707759 standard
0.29689 standard
0.831684 standard
0.381162 standard
1.0 standard
0.622463 standard
0.0666652 standard
0.225746 standard
0.368514 standard
0.352821 standard
0.190491 standard
0.0509511 standard
0.438237 standard
0.705431 standard
0.303063 standard
0.804561 standard
0.439618 standard
1.0 standard
0.552879 standard
0.0532913 standard
0.215091 standard
0.393241 standard
0.382897 standard
0.196555 standard
0.0460217 standard
0.377276 standard
0.680189 standard
0.320221 standard
0.692431 standard
0.466947 standard
1.00002 standard
0.537514 standard
0.0503169 standard
0.217412 standard
0.40555 standard
0.398918 standard
0.201424 standard
0.04553 standard
0.357774 standard
0.672014 standard
0.328764 standard
0.672444 standard
0.482517 standard
1.00015 standard
0.530094 standard
0.049297 standard
0.219467 standard
0.413086 standard
0.403929 standard
0.205801 standard
0.0456322 standard
0.348343 standard
0.669794 standard
0.334757 standard
0.663752 standard
0.493964 standard
1.00034 standard
0.517738 standard
0.0491845 standard
0.216563 standard
0.412944 standard
0.412078 standard
0.208119 standard
0.0449277 standard
0.342051 standard
0.66633 standard
0.338595 standard
0.660135 standard
0.498208 standard
1.0 standard
0.51347 standard
0.0480459 standard
0.213511 standard
0.411766 standard
0.415604 standard
0.210889 standard
0.0462528 standard
0.340211 standard
0.666902 standard
0.338887 standard
0.658485 standard
0.504892 standard
1.00014 standard
0.51058 standard
0.0479094 standard
0.211983 standard
0.41504 standard
0.417749 standard
0.213753 standard
0.045776 standard
0.339477 standard
0.668119 standard
0.339775 standard
0.659191 standard
0.504235 standard
1.00133 standard
0.507933 standard
0.0478098 standard
0.212606 standard
0.416443 standard
0.417269 standard
0.213038 standard
0.0459785 standard
0.340318 standard
0.667593 standard
0.340468 standard
0.657877 standard
0.505585 standard
1.00151 standard
0.509048 standard
0.0477435 standard
0.212361 standard
0.415864 standard
0.418718 standard
0.214099 standard
0.0468412 standard
0.339981 standard
0.667242 standard
0.340148 standard
0.658273 standard
0.508187 standard
1.0019 standard
0.511287 standard
0.0468669 standard
0.212864 standard
0.418022 standard
0.419555 standard
0.213943 standard
0.0468532 standard
0.340309 standard
0.66721 standard
0.340365 standard
0.658244 standard
0.50839 standard
1.00212 standard
0.510479 standard
0.0467991 standard
0.212128 standard
0.419073 standard
0.419387 standard
0.214508 standard
0.0468851 standard
0.340419 standard
0.667934 standard
0.340203 standard
0.65882 standard
0.509664 standard
1.00234 standard
0.511033 standard
0.0468951 standard
0.213227 standard
0.420997 standard
0.419067 standard
0.215297 standard
0.0469998 standard
0.340714 standard
0.668764 standard
0.340575 standard
0.659219 standard
0.505081 standard
1.0 standard
0.507607 standard
0.0467388 standard
0.212934 standard
0.41839 standard
0.417736 standard
0.213423 standard
0.0465352 standard
0.339552 standard
0.666468 standard
0.338149 standard
0.654907 standard
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