Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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Download simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Fluorene

Simulation outputs:

InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.02413
Temperature 298 K
pH 7.4
InChI InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2
Note 1 no qm
Note 2 21,21?18,19
Note 3 14,17?15,18

Sample description:

Compound Type Concentration
Fluorene Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

22 23 20 15 17 18 19 16 14 21
22 3.896 -13.0 0 0 0 0 0 0 0 0
23 0 3.896 0 0 0 0 0 0 0 0
20 0 0 7.541 7.465 1.5 0.5 0 0 0 0
15 0 0 0 7.297 7.5 1.5 0 0 0 0
17 0 0 0 0 7.37 7.435 0 0 0 0
18 0 0 0 0 0 7.786 0.5 0 0 0
19 0 0 0 0 0 0 7.786 7.435 1.5 0.5
16 0 0 0 0 0 0 0 7.37 7.5 1.5
14 0 0 0 0 0 0 0 0 7.297 7.465
21 0 0 0 0 0 0 0 0 0 7.541

Spectra

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

Help

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PPM Amplitude Peak Type
1.0 standard
0.134532 standard
0.138996 standard
0.327353 standard
0.329255 standard
0.223766 standard
0.218377 standard
0.197768 standard
0.205696 standard
0.330683 standard
0.330049 standard
0.151248 standard
0.145425 standard
0.346173 standard
0.348554 standard
0.313014 standard
0.308996 standard
0.340416 standard
0.340196 standard
0.319253 standard
4.7125e-05 standard
1.0 standard
0.239548 standard
0.606163 standard
0.939927 standard
0.384298 standard
0.4372 standard
0.26351 standard
0.150673 standard
2.1125e-05 standard
1.0 standard
0.0532181 standard
0.302206 standard
0.28084 standard
0.623934 standard
0.624276 standard
0.59826 standard
0.577131 standard
0.304589 standard
0.167549 standard
0.178956 standard
0.353446 standard
0.212085 standard
0.238044 standard
0.189239 standard
1.2125e-05 standard
1.0 standard
0.0606011 standard
0.379176 standard
0.619042 standard
0.596451 standard
0.452325 standard
0.19372 standard
0.443996 standard
0.296843 standard
0.19913 standard
0.17369 standard
0.181785 standard
0.340623 standard
0.246478 standard
0.213498 standard
9.125e-06 standard
1.0 standard
0.0448841 standard
0.065035 standard
0.384857 standard
0.613663 standard
0.548535 standard
0.40785 standard
0.17704 standard
0.403212 standard
0.30383 standard
0.190041 standard
0.18104 standard
0.192295 standard
0.336166 standard
0.251888 standard
0.222129 standard
7.125e-06 standard
1.0 standard
0.0488041 standard
0.0687649 standard
0.249703 standard
0.347535 standard
0.601877 standard
0.473874 standard
0.379225 standard
0.145904 standard
0.385283 standard
0.311407 standard
0.189239 standard
0.189037 standard
0.202233 standard
0.332471 standard
0.257721 standard
0.229585 standard
2.125e-06 standard
1.0 standard
0.0877141 standard
0.0985946 standard
0.275713 standard
0.29294 standard
0.335036 standard
0.463279 standard
0.310538 standard
0.307343 standard
0.311813 standard
0.127139 standard
0.110519 standard
0.353483 standard
0.34506 standard
0.262329 standard
0.26095 standard
0.332351 standard
0.291701 standard
0.277627 standard
1.0 standard
0.110977 standard
0.118068 standard
0.30691 standard
0.314159 standard
0.2582 standard
0.249764 standard
0.211255 standard
0.232157 standard
0.318157 standard
0.321716 standard
0.138411 standard
0.128226 standard
0.352082 standard
0.347653 standard
0.292426 standard
0.288783 standard
0.33676 standard
0.334241 standard
0.304998 standard
0.300066 standard
1.0 standard
0.124764 standard
0.130492 standard
0.321524 standard
0.324914 standard
0.238427 standard
0.231921 standard
0.201749 standard
0.214261 standard
0.325609 standard
0.326777 standard
0.146559 standard
0.139168 standard
0.345579 standard
0.34745 standard
0.306492 standard
0.303276 standard
0.340432 standard
0.339341 standard
0.315513 standard
1.0 standard
0.134503 standard
0.138863 standard
0.327496 standard
0.329195 standard
0.224 standard
0.218433 standard
0.197811 standard
0.205756 standard
0.330695 standard
0.330168 standard
0.151275 standard
0.145501 standard
0.346003 standard
0.348394 standard
0.312859 standard
0.308788 standard
0.340356 standard
0.340157 standard
0.319484 standard
1.0 standard
0.140384 standard
0.144347 standard
0.332184 standard
0.333309 standard
0.216445 standard
0.212202 standard
0.195934 standard
0.201808 standard
0.333414 standard
0.332984 standard
0.154868 standard
0.149916 standard
0.345887 standard
0.348694 standard
0.318999 standard
0.315652 standard
0.339809 standard
0.339712 standard
0.324369 standard
1.0 standard
0.145222 standard
0.149007 standard
0.335591 standard
0.336489 standard
0.21145 standard
0.207278 standard
0.195853 standard
0.200976 standard
0.333909 standard
0.333056 standard
0.154078 standard
0.149693 standard
0.346151 standard
0.348792 standard
0.322156 standard
0.319265 standard
0.337407 standard
0.332053 standard
1.0 standard
0.148408 standard
0.152064 standard
0.340082 standard
0.340773 standard
0.21075 standard
0.20693 standard
0.194061 standard
0.198821 standard
0.336903 standard
0.334785 standard
0.156621 standard
0.152688 standard
0.341962 standard
0.344119 standard
0.31973 standard
0.316903 standard
0.336846 standard
0.332681 standard
1.0 standard
0.149056 standard
0.152811 standard
0.338097 standard
0.338697 standard
0.207499 standard
0.203507 standard
0.193276 standard
0.197982 standard
0.335911 standard
0.333885 standard
0.157811 standard
0.153925 standard
0.341118 standard
0.346314 standard
0.323596 standard
0.318426 standard
0.33956 standard
0.333847 standard
1.0 standard
0.151884 standard
0.155258 standard
0.338389 standard
0.338751 standard
0.203779 standard
0.200174 standard
0.191791 standard
0.195874 standard
0.33662 standard
0.335589 standard
0.159024 standard
0.155024 standard
0.344569 standard
0.347132 standard
0.325245 standard
0.323031 standard
0.336471 standard
0.33591 standard
1.0 standard
0.153365 standard
0.156712 standard
0.339196 standard
0.340155 standard
0.200096 standard
0.196279 standard
0.188904 standard
0.193051 standard
0.337376 standard
0.336733 standard
0.159874 standard
0.156206 standard
0.338928 standard
0.344829 standard
0.321818 standard
0.32258 standard
0.33695 standard
0.336131 standard
1.0 standard
0.152039 standard
0.155842 standard
0.340803 standard
0.341456 standard
0.202184 standard
0.199002 standard
0.191738 standard
0.195401 standard
0.334687 standard
0.33402 standard
0.161829 standard
0.158077 standard
0.344288 standard
0.346936 standard
0.329221 standard
0.327297 standard
0.33188 standard
0.332151 standard
1.0 standard
0.157998 standard
0.161181 standard
0.338928 standard
0.339131 standard
0.195959 standard
0.193071 standard
0.188749 standard
0.191734 standard
0.336723 standard
0.335932 standard
0.16155 standard
0.157684 standard
0.336072 standard
0.339037 standard
0.331588 standard
0.328946 standard
0.335041 standard
0.339655 standard
1.0 standard
0.163679 standard
0.166646 standard
0.342067 standard
0.343027 standard
0.195878 standard
0.193039 standard
0.185424 standard
0.188931 standard
0.339619 standard
0.339544 standard
0.163599 standard
0.159988 standard
0.344938 standard
0.346369 standard
0.331973 standard
0.328606 standard
0.340052 standard
0.334342 standard
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