Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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External links:

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pKa (R. Williams)

1H NMR (Hans J. Reich)

Pyrrolidine-2-thione

Simulation outputs:

InChI=1S/C4H7NS/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.04854
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H7NS/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
Note 1 None

Sample description:

Compound Type Concentration
Pyrrolidine-2-thione Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
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Spin System Matrix

7 8 9 10 11 12
7 2.174 -14.0 8.45 8.45 7.63 7.63
8 0 2.174 8.45 8.45 7.63 7.63
9 0 0 2.88 -14.0 0 0
10 0 0 0 2.88 0 0
11 0 0 0 0 3.681 -14.0
12 0 0 0 0 0 3.681

Spectra

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

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PPM Amplitude Peak Type
2.1466 0.130372 standard
2.16004 0.437902 standard
2.17341 0.655114 standard
2.18683 0.438255 standard
2.20023 0.137812 standard
2.86619 0.513601 standard
2.88021 0.990361 standard
2.89429 0.499024 standard
3.66856 0.510813 standard
3.68124 1.00086 standard
3.69396 0.510002 standard
1.70644 0.0449871 standard
1.78034 0.0577011 standard
1.90015 0.148871 standard
1.96344 0.249565 standard
2.08246 0.211806 standard
2.15195 0.568065 standard
2.33295 0.564868 standard
2.47925 0.224511 standard
2.52635 0.259149 standard
2.71274 0.710813 standard
2.88363 0.791906 standard
3.07972 0.231479 standard
3.14071 0.176901 standard
3.5156 0.597597 standard
3.68461 1.0 standard
3.87352 0.390815 standard
1.87496 0.0555334 standard
1.90839 0.0633372 standard
2.03367 0.282739 standard
2.1642 0.556657 standard
2.29077 0.499645 standard
2.40001 0.163864 standard
2.4278 0.172232 standard
2.75264 0.597497 standard
2.88321 0.748345 standard
3.01799 0.25317 standard
3.04392 0.22662 standard
3.56351 0.595541 standard
3.68488 1.0 standard
3.811 0.427607 standard
1.95586 0.064672 standard
1.97302 0.069559 standard
2.06835 0.307736 standard
2.16773 0.55806 standard
2.26465 0.479733 standard
2.35277 0.146076 standard
2.36803 0.147782 standard
2.78274 0.563062 standard
2.88352 0.773439 standard
2.98615 0.288808 standard
3.59046 0.574042 standard
3.68379 1.0 standard
3.77842 0.449076 standard
1.98238 0.0692984 standard
1.9946 0.0730832 standard
2.07979 0.320349 standard
2.16854 0.565867 standard
2.2553 0.476829 standard
2.33577 0.142715 standard
2.34689 0.143344 standard
2.79302 0.560712 standard
2.8836 0.796671 standard
2.97557 0.306954 standard
3.59992 0.569308 standard
3.68335 1.0 standard
3.76751 0.456146 standard
2.00385 0.07376 standard
2.01195 0.0765584 standard
2.08901 0.3327 standard
2.16909 0.573589 standard
2.24778 0.475764 standard
2.32205 0.141641 standard
2.32932 0.141642 standard
2.80117 0.558837 standard
2.88355 0.818438 standard
2.9673 0.326463 standard
3.60765 0.565402 standard
3.68298 1.0 standard
3.75882 0.462575 standard
2.09172 0.104759 standard
2.13201 0.396781 standard
2.17198 0.626438 standard
2.2122 0.458828 standard
2.25199 0.14367 standard
2.83924 0.543662 standard
2.88133 0.939358 standard
2.92349 0.427244 standard
3.64367 0.530027 standard
3.68168 1.00001 standard
3.71976 0.492333 standard
2.11937 0.117512 standard
2.1462 0.41649 standard
2.17287 0.644599 standard
2.19972 0.451402 standard
2.22633 0.141545 standard
2.85254 0.536422 standard
2.88065 0.968204 standard
2.9088 0.457804 standard
3.65604 0.514699 standard
3.68142 1.00005 standard
3.70683 0.506581 standard
2.13302 0.124669 standard
2.15316 0.423246 standard
2.17318 0.647654 standard
2.19332 0.447335 standard
2.21336 0.138658 standard
2.85934 0.531504 standard
2.88039 0.982199 standard
2.90153 0.471161 standard
3.66229 0.510792 standard
3.68133 1.00021 standard
3.70037 0.510357 standard
2.1412 0.127234 standard
2.15731 0.428566 standard
2.17335 0.652384 standard
2.1894 0.441669 standard
2.20548 0.138202 standard
2.86341 0.521639 standard
2.88029 0.987445 standard
2.89722 0.486638 standard
3.66603 0.510873 standard
3.68129 1.0 standard
3.69656 0.510886 standard
2.1466 0.130428 standard
2.16004 0.438085 standard
2.1734 0.653276 standard
2.18683 0.438469 standard
2.20023 0.137875 standard
2.86619 0.513826 standard
2.88021 0.990965 standard
2.89429 0.499243 standard
3.66856 0.511028 standard
3.68124 1.00086 standard
3.69396 0.510216 standard
2.15052 0.131217 standard
2.16202 0.434375 standard
2.17347 0.65701 standard
2.18493 0.439541 standard
2.19641 0.135408 standard
2.86817 0.510034 standard
2.8802 0.990479 standard
2.89226 0.501604 standard
3.67034 0.510934 standard
3.68124 1.00116 standard
3.69215 0.510939 standard
2.15205 0.132053 standard
2.16276 0.436436 standard
2.17349 0.654773 standard
2.18419 0.437084 standard
2.19492 0.135076 standard
2.86896 0.509616 standard
2.88017 0.993975 standard
2.89147 0.501593 standard
3.67108 0.511755 standard
3.68124 1.00133 standard
3.6914 0.511759 standard
2.15344 0.132181 standard
2.16346 0.434834 standard
2.17349 0.658416 standard
2.18354 0.43759 standard
2.19358 0.135771 standard
2.86966 0.509162 standard
2.88017 0.99358 standard
2.89077 0.501613 standard
3.67173 0.511186 standard
3.68124 1.00151 standard
3.69076 0.51119 standard
2.15567 0.13456 standard
2.1646 0.436292 standard
2.17351 0.658798 standard
2.18244 0.436226 standard
2.1914 0.133773 standard
2.8708 0.508007 standard
2.88017 0.992947 standard
2.88953 0.508009 standard
3.67277 0.512403 standard
3.68124 1.0019 standard
3.68972 0.512405 standard
2.15661 0.133799 standard
2.16507 0.436787 standard
2.17351 0.655848 standard
2.18198 0.433662 standard
2.19046 0.134574 standard
2.87129 0.508194 standard
2.88017 0.992704 standard
2.88904 0.508196 standard
3.67321 0.511578 standard
3.68124 1.00211 standard
3.68927 0.51158 standard
2.15745 0.1346 standard
2.16551 0.434347 standard
2.17351 0.657013 standard
2.18156 0.434363 standard
2.18962 0.133693 standard
2.87169 0.508184 standard
2.88013 0.995945 standard
2.88864 0.507989 standard
3.67361 0.511618 standard
3.68124 1.00234 standard
3.68888 0.511619 standard
2.16122 0.133834 standard
2.16738 0.43772 standard
2.17356 0.656955 standard
2.17974 0.437784 standard
2.1859 0.133841 standard
2.87367 0.505127 standard
2.88012 0.992793 standard
2.88666 0.504718 standard
3.67535 0.510529 standard
3.68119 1.0 standard
3.68709 0.508151 standard
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