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 entry NMR-STAR

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

N-2-furoyl-glycine-methyl-ester

Simulation outputs:

InChI=1S/C8H9NO4/c1-12-7(10)5-9-8(11)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,9,11) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.00916
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H9NO4/c1-12-7(10)5-9-8(11)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,9,11)
Note 1 18?19

Sample description:

Compound Type Concentration
N-(2-furoyl)glycine methyl ester Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

14 15 16 20 21 18 17 19
14 3.78 -11.5 -11.5 0 0 0 0 0
15 0 3.78 -11.5 0 0 0 0 0
16 0 0 3.78 0 0 0 0 0
20 0 0 0 4.177 -12.4 0 0 0
21 0 0 0 0 4.177 0 0 0
18 0 0 0 0 0 7.203 3.402 0.84
17 0 0 0 0 0 0 6.636 1.845
19 0 0 0 0 0 0 0 7.691

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
0.666672 standard
0.0951277 standard
0.104938 standard
0.104639 standard
0.0946638 standard
0.1186 standard
0.120391 standard
0.120391 standard
0.118601 standard
0.140256 standard
0.142321 standard
1.0 standard
0.66749 standard
0.0802801 standard
0.0948036 standard
0.113307 standard
0.111705 standard
0.132959 standard
0.138617 standard
0.103535 standard
0.103248 standard
0.132828 standard
0.142934 standard
0.140028 standard
1.0 standard
0.666979 standard
0.0860461 standard
0.0975763 standard
0.111287 standard
0.105022 standard
0.12891 standard
0.132031 standard
0.109579 standard
0.107812 standard
0.130173 standard
0.142257 standard
0.141151 standard
1.0 standard
0.666735 standard
0.0883394 standard
0.0988717 standard
0.110156 standard
0.101968 standard
0.126889 standard
0.12891 standard
0.112084 standard
0.110242 standard
0.141689 standard
0.141407 standard
1.0 standard
0.666769 standard
0.0895503 standard
0.0996051 standard
0.10953 standard
0.100755 standard
0.125706 standard
0.127561 standard
0.113867 standard
0.111893 standard
0.141064 standard
0.141555 standard
1.0 standard
0.666679 standard
0.089883 standard
0.100097 standard
0.10904 standard
0.100121 standard
0.125567 standard
0.127258 standard
0.114684 standard
0.112861 standard
0.141328 standard
0.141198 standard
1.0 standard
0.666687 standard
0.0937957 standard
0.103427 standard
0.105554 standard
0.0962076 standard
0.120754 standard
0.1225 standard
0.118463 standard
0.116558 standard
0.141498 standard
0.141507 standard
1.0 standard
0.666638 standard
0.0950026 standard
0.104564 standard
0.104741 standard
0.0952219 standard
0.119303 standard
0.121171 standard
0.119311 standard
0.117266 standard
0.126832 standard
0.141097 standard
0.141112 standard
0.126839 standard
1.0 standard
0.666321 standard
0.094808 standard
0.104497 standard
0.104483 standard
0.0948028 standard
0.119179 standard
0.120986 standard
0.1211 standard
0.1193 standard
0.142149 standard
0.142243 standard
1.0 standard
0.666671 standard
0.0951207 standard
0.104926 standard
0.104627 standard
0.0946568 standard
0.118582 standard
0.120373 standard
0.120373 standard
0.118582 standard
0.14023 standard
0.142295 standard
1.0 standard
0.66667 standard
0.095019 standard
0.104768 standard
0.104768 standard
0.095019 standard
0.119182 standard
0.120947 standard
0.117852 standard
0.115803 standard
0.141497 standard
0.141497 standard
1.0 standard
0.666698 standard
0.094758 standard
0.104787 standard
0.104787 standard
0.094758 standard
0.119256 standard
0.120964 standard
0.120964 standard
0.119256 standard
0.140404 standard
0.140404 standard
1.0 standard
0.666669 standard
0.0948392 standard
0.104428 standard
0.104428 standard
0.0948392 standard
0.115847 standard
0.118041 standard
0.121908 standard
0.120265 standard
0.125042 standard
0.140901 standard
0.143519 standard
1.0 standard
0.666672 standard
0.0951527 standard
0.104413 standard
0.104412 standard
0.0951428 standard
0.116864 standard
0.118929 standard
0.118926 standard
0.116854 standard
0.125711 standard
0.139286 standard
0.142441 standard
1.0 standard
0.666668 standard
0.0947726 standard
0.104926 standard
0.104926 standard
0.0947726 standard
0.121091 standard
0.122526 standard
0.117809 standard
0.115809 standard
0.124873 standard
0.140385 standard
0.143646 standard
1.0 standard
0.666668 standard
0.0946935 standard
0.104987 standard
0.104987 standard
0.0946926 standard
0.11827 standard
0.120276 standard
0.120276 standard
0.11827 standard
0.13978 standard
0.13978 standard
1.0 standard
0.666668 standard
0.094588 standard
0.10402 standard
0.104653 standard
0.0955424 standard
0.115656 standard
0.117777 standard
0.123146 standard
0.121779 standard
0.143563 standard
0.139996 standard
0.124704 standard
1.0 standard
0.666667 standard
0.0949561 standard
0.10496 standard
0.10496 standard
0.0949561 standard
0.116889 standard
0.118726 standard
0.124989 standard
0.123959 standard
0.12606 standard
0.140625 standard
0.140625 standard
0.12606 standard
1.0 standard
0.666627 standard
0.0941994 standard
0.104184 standard
0.104935 standard
0.0953899 standard
0.115263 standard
0.117277 standard
0.124701 standard
0.123121 standard
0.143305 standard
0.138225 standard
0.123842 standard
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