Guided Ideographic Spin System Model Optimization

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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)

Methyl 1H-pyrrole-2-carboxylate

Simulation outputs:

InChI=1S/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02121
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3
Note 1 14?15

Sample description:

Compound Type Concentration
Methyl 1H-pyrrole-2-carboxylate 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
10 3.851 -14.0 -14.0 0 0 0
11 0 3.851 -14.0 0 0 0
12 0 0 3.851 0 0 0
13 0 0 0 6.324 3.906 2.96
14 0 0 0 0 7.011 1.433
15 0 0 0 0 0 7.122

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
0.098789 standard
0.148771 standard
0.098789 standard
0.122241 standard
0.129166 standard
0.128687 standard
0.122729 standard
0.143632 standard
0.14406 standard
1.0 standard
0.0820501 standard
0.144444 standard
0.120672 standard
0.173297 standard
0.274341 standard
0.168471 standard
1.0 standard
0.0871431 standard
0.147218 standard
0.112822 standard
0.15493 standard
0.154722 standard
0.172736 standard
0.153631 standard
0.155204 standard
1.0 standard
0.0902243 standard
0.148038 standard
0.108893 standard
0.146968 standard
0.122272 standard
0.132041 standard
0.149679 standard
0.147039 standard
0.151176 standard
1.0 standard
0.0910336 standard
0.148029 standard
0.107716 standard
0.144481 standard
0.121613 standard
0.128805 standard
0.144992 standard
0.14555 standard
0.149887 standard
1.0 standard
0.0919036 standard
0.148616 standard
0.106794 standard
0.142519 standard
0.121446 standard
0.126931 standard
0.142261 standard
0.145154 standard
0.149538 standard
1.0 standard
0.0975225 standard
0.148356 standard
0.100093 standard
0.133723 standard
0.124556 standard
0.123695 standard
0.131907 standard
0.142302 standard
0.147057 standard
1.0 standard
0.0990379 standard
0.148855 standard
0.0986403 standard
0.120844 standard
0.130622 standard
0.127057 standard
0.124278 standard
0.130393 standard
0.143317 standard
0.146386 standard
1.0 standard
0.0988182 standard
0.148839 standard
0.0991302 standard
0.121284 standard
0.129399 standard
0.127506 standard
0.123339 standard
0.129535 standard
0.144141 standard
0.1459 standard
1.0 standard
0.0992429 standard
0.149462 standard
0.0988471 standard
0.121495 standard
0.128812 standard
0.129317 standard
0.124426 standard
0.128707 standard
0.144889 standard
0.145738 standard
1.0 standard
0.0987691 standard
0.14852 standard
0.0987572 standard
0.121963 standard
0.129044 standard
0.128668 standard
0.122718 standard
0.143333 standard
0.143972 standard
1.0 standard
0.0992753 standard
0.147615 standard
0.0992448 standard
0.120756 standard
0.127892 standard
0.128094 standard
0.12136 standard
0.126815 standard
0.143291 standard
0.145139 standard
1.0 standard
0.0989006 standard
0.15203 standard
0.0989518 standard
0.122945 standard
0.129196 standard
0.129166 standard
0.122977 standard
0.125971 standard
0.144154 standard
0.145529 standard
1.0 standard
0.0991962 standard
0.14907 standard
0.0991923 standard
0.122346 standard
0.128737 standard
0.128769 standard
0.122459 standard
0.144959 standard
0.145022 standard
1.0 standard
0.0992187 standard
0.152261 standard
0.09872 standard
0.12256 standard
0.129152 standard
0.128995 standard
0.122111 standard
0.144602 standard
0.144491 standard
1.0 standard
0.0993057 standard
0.149725 standard
0.0993057 standard
0.122626 standard
0.128412 standard
0.128413 standard
0.122629 standard
0.124974 standard
0.143166 standard
0.144914 standard
1.0 standard
0.0986285 standard
0.146026 standard
0.0986 standard
0.123374 standard
0.129579 standard
0.129802 standard
0.123953 standard
0.14559 standard
0.144155 standard
0.125982 standard
1.0 standard
0.0986132 standard
0.144178 standard
0.0978861 standard
0.122664 standard
0.128989 standard
0.128801 standard
0.122145 standard
0.14387 standard
0.143806 standard
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