Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

N-phenethyl-2-furamide

Simulation outputs:

InChI=1S/C13H13NO2/c15-13(12-7-4-10-16-12)14-9-8-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H,14,15) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02387
Temperature 298 K
pH 7.4
InChI InChI=1S/C13H13NO2/c15-13(12-7-4-10-16-12)14-9-8-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H,14,15)
Note 1 23?28

Sample description:

Compound Type Concentration
N-phenethyl-2-furamide 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

17 18 19 20 21 22 23 24 25 26 27 28
17 7.274 7.229 7.229 0 0 0 0 0 0 0 0 0
18 0 7.345 1.5 0 7.662 0 0 0 0 0 0 0
19 0 0 7.345 0 0 7.662 0 0 0 0 0 0
20 0 0 0 6.584 0 0 3.66 0 0 0 0 1.999
21 0 0 0 0 7.303 1.5 0 0 0 0 0 0
22 0 0 0 0 0 7.303 0 0 0 0 0 0
23 0 0 0 0 0 0 7.064 0 0 0 0 0
24 0 0 0 0 0 0 0 2.913 -14.0 7.036 7.036 0
25 0 0 0 0 0 0 0 0 2.913 7.036 7.036 0
26 0 0 0 0 0 0 0 0 0 3.626 -14.0 0
27 0 0 0 0 0 0 0 0 0 0 3.626 0
28 0 0 0 0 0 0 0 0 0 0 0 7.618

Spectra

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

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PPM Amplitude Peak Type
0.47417 standard
0.940195 standard
0.489262 standard
0.488941 standard
0.940042 standard
0.47415 standard
0.301891 standard
0.355269 standard
0.356824 standard
0.305136 standard
0.495683 standard
0.495495 standard
0.174494 standard
0.395908 standard
0.34248 standard
0.571324 standard
1.00023 standard
0.598194 standard
0.664246 standard
0.246504 standard
0.56162 standard
0.561453 standard
0.0444641 standard
0.0512173 standard
0.158415 standard
0.14155 standard
0.141566 standard
0.15857 standard
0.0512541 standard
0.044505 standard
0.0628533 standard
0.0807963 standard
0.0955311 standard
0.0912794 standard
0.150157 standard
0.119887 standard
1.0 standard
0.150413 standard
0.139947 standard
0.06995 standard
0.188769 standard
0.144828 standard
0.144837 standard
0.188782 standard
0.0699661 standard
0.071785 standard
0.089514 standard
0.100601 standard
0.091619 standard
0.150475 standard
0.124887 standard
1.0 standard
0.154938 standard
0.149447 standard
0.09206 standard
0.226946 standard
0.155962 standard
0.155968 standard
0.226956 standard
0.0918204 standard
0.081431 standard
0.098822 standard
0.108769 standard
0.0960961 standard
0.158494 standard
0.136449 standard
1.0 standard
0.0123081 standard
0.165359 standard
0.163743 standard
0.102198 standard
0.245785 standard
0.162313 standard
0.162321 standard
0.246078 standard
0.102511 standard
0.0858891 standard
0.103814 standard
0.113122 standard
0.0995766 standard
0.163866 standard
0.143019 standard
0.0154081 standard
1.00001 standard
0.0123611 standard
0.172463 standard
0.171067 standard
0.113089 standard
0.266147 standard
0.170489 standard
0.170497 standard
0.266463 standard
0.113445 standard
0.0914516 standard
0.10971 standard
0.119039 standard
0.104003 standard
0.171133 standard
0.151201 standard
0.0147731 standard
1.0 standard
0.0204881 standard
0.0153701 standard
0.180748 standard
0.180653 standard
0.253209 standard
0.541678 standard
0.306372 standard
0.307288 standard
0.542381 standard
0.253193 standard
0.175231 standard
0.207345 standard
0.21478 standard
0.185099 standard
0.303383 standard
0.286751 standard
0.0444801 standard
0.045036 standard
0.14378 standard
0.289398 standard
1.0 standard
0.233349 standard
0.150771 standard
0.0605933 standard
0.0567201 standard
0.33184 standard
0.331893 standard
0.363185 standard
0.754654 standard
0.412928 standard
0.411567 standard
0.754625 standard
0.363182 standard
0.245157 standard
0.287877 standard
0.289881 standard
0.247805 standard
0.404332 standard
0.400007 standard
0.0917495 standard
0.254969 standard
0.524962 standard
1.0 standard
0.686587 standard
0.32775 standard
0.347919 standard
0.117794 standard
0.453907 standard
0.453885 standard
0.414624 standard
0.850393 standard
0.457112 standard
0.455483 standard
0.85039 standard
0.416109 standard
0.274735 standard
0.324666 standard
0.324667 standard
0.274738 standard
0.449947 standard
0.44998 standard
0.129046 standard
0.320722 standard
0.618844 standard
1.0 standard
0.643116 standard
0.494718 standard
0.169806 standard
0.505623 standard
0.505614 standard
0.453451 standard
0.89926 standard
0.478415 standard
0.478484 standard
0.900545 standard
0.452198 standard
0.291921 standard
0.343244 standard
0.342066 standard
0.289502 standard
0.475313 standard
0.475331 standard
0.154294 standard
0.365446 standard
0.367817 standard
0.525384 standard
1.0 standard
0.613176 standard
0.595973 standard
0.211346 standard
0.532902 standard
0.532897 standard
0.474177 standard
0.940209 standard
0.48927 standard
0.488948 standard
0.940056 standard
0.474157 standard
0.301876 standard
0.355253 standard
0.356861 standard
0.305355 standard
0.495509 standard
0.495623 standard
0.174493 standard
0.395906 standard
0.34248 standard
0.57132 standard
1.00023 standard
0.598196 standard
0.664243 standard
0.246502 standard
0.561253 standard
0.561551 standard
0.492928 standard
0.96524 standard
0.492926 standard
0.492938 standard
0.965329 standard
0.49482 standard
0.30971 standard
0.363977 standard
0.364031 standard
0.310157 standard
0.506877 standard
0.50708 standard
0.187735 standard
0.420007 standard
0.332268 standard
0.6114 standard
1.00017 standard
0.584315 standard
0.707562 standard
0.270196 standard
0.57127 standard
0.571349 standard
0.500194 standard
0.980206 standard
0.501971 standard
0.501984 standard
0.980304 standard
0.502383 standard
0.315526 standard
0.371949 standard
0.37195 standard
0.315526 standard
0.515304 standard
0.515382 standard
0.194913 standard
0.432493 standard
0.330744 standard
0.635472 standard
1.00006 standard
0.577822 standard
0.729148 standard
0.283341 standard
0.580411 standard
0.580456 standard
0.503205 standard
0.986585 standard
0.505251 standard
0.505265 standard
0.98669 standard
0.505694 standard
0.318508 standard
0.372671 standard
0.370599 standard
0.314285 standard
0.518691 standard
0.518572 standard
0.197726 standard
0.442714 standard
0.326089 standard
0.648903 standard
1.00043 standard
0.578099 standard
0.745456 standard
0.297234 standard
0.58642 standard
0.586316 standard
0.512023 standard
0.999669 standard
0.512021 standard
0.512176 standard
1.00045 standard
0.512417 standard
0.319776 standard
0.379849 standard
0.379849 standard
0.319776 standard
0.525606 standard
0.525609 standard
0.206613 standard
0.45955 standard
0.318881 standard
0.677925 standard
0.986439 standard
0.569328 standard
0.761393 standard
0.311647 standard
0.588551 standard
0.588551 standard
0.511427 standard
0.99779 standard
0.510911 standard
0.511163 standard
1.0 standard
0.511164 standard
0.322478 standard
0.375923 standard
0.375922 standard
0.32247 standard
0.524347 standard
0.524092 standard
0.20719 standard
0.460287 standard
0.3152 standard
0.684497 standard
0.9795 standard
0.556508 standard
0.772792 standard
0.31582 standard
0.593789 standard
0.593788 standard
0.512471 standard
0.997681 standard
0.510972 standard
0.512179 standard
1.0 standard
0.51218 standard
0.318036 standard
0.380433 standard
0.382858 standard
0.323286 standard
0.524474 standard
0.524477 standard
0.209083 standard
0.465665 standard
0.310691 standard
0.691753 standard
0.972696 standard
0.552783 standard
0.778387 standard
0.322027 standard
0.593366 standard
0.593366 standard
0.510124 standard
1.0 standard
0.510124 standard
0.511852 standard
0.999825 standard
0.510102 standard
0.325071 standard
0.378078 standard
0.37459 standard
0.318061 standard
0.523 standard
0.523188 standard
0.221794 standard
0.4785 standard
0.298712 standard
0.720677 standard
0.946938 standard
0.524239 standard
0.791838 standard
0.345091 standard
0.597505 standard
0.597657 standard
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