Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

ALATIS cross link

Gateway cross link

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)

Trigonelline

Simulation outputs:

InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00562
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
pKa 2.78StrongestAcidic(HMDB00875)
Note 1 15?16

Sample description:

Compound Type Concentration
N-Methylnicotinate Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

11 12 13 15 16 14 17
11 4.444 -12.5 -12.5 0 0 0 0
12 0 4.444 -12.5 0 0 0 0
13 0 0 4.444 0 0 0 0
15 0 0 0 8.842 8.448 4.092 0
16 0 0 0 0 8.834 9.965 0
14 0 0 0 0 0 8.084 0
17 0 0 0 0 0 0 9.125

Spectra

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

Help

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PPM Amplitude Peak Type
1.125e-06 standard
1.0 standard
0.0949858 standard
0.122119 standard
0.122459 standard
0.0985418 standard
0.0309118 standard
0.250279 standard
0.353424 standard
0.333542 standard
7.7125e-05 standard
1.0 standard
0.0652531 standard
0.139449 standard
0.147655 standard
0.405857 standard
0.287634 standard
0.352885 standard
3.4125e-05 standard
1.0 standard
0.0743471 standard
0.146869 standard
0.128865 standard
0.377436 standard
0.303469 standard
0.341193 standard
1.9125e-05 standard
1.0 standard
0.0795141 standard
0.149084 standard
0.120258 standard
0.361872 standard
0.314172 standard
0.337547 standard
1.5125e-05 standard
1.0 standard
0.0813201 standard
0.1495 standard
0.11755 standard
0.356097 standard
0.31829 standard
0.336666 standard
1.2125e-05 standard
1.0 standard
0.083079 standard
0.149654 standard
0.115391 standard
0.350783 standard
0.321941 standard
0.336006 standard
3.125e-06 standard
1.0 standard
0.0910083 standard
0.143565 standard
0.105021 standard
0.314104 standard
0.34077 standard
0.334014 standard
1.125e-06 standard
1.0 standard
0.0937956 standard
0.133435 standard
0.100633 standard
0.0291694 standard
0.282407 standard
0.348962 standard
0.333628 standard
1.125e-06 standard
1.0 standard
0.0947144 standard
0.122071 standard
0.122425 standard
0.0985389 standard
0.0308647 standard
0.249955 standard
0.353403 standard
0.33332 standard
1.0 standard
0.0956397 standard
0.114872 standard
0.115292 standard
0.0974509 standard
0.0329862 standard
0.219081 standard
0.228721 standard
0.35474 standard
0.333457 standard
1.0 standard
0.0960058 standard
0.109916 standard
0.110389 standard
0.096931 standard
0.035333 standard
0.198019 standard
0.212687 standard
0.352542 standard
0.333413 standard
1.0 standard
0.0964074 standard
0.108632 standard
0.108641 standard
0.0964378 standard
0.0377217 standard
0.187637 standard
0.20435 standard
0.346725 standard
0.333387 standard
1.0 standard
0.0966402 standard
0.107934 standard
0.107801 standard
0.0964098 standard
0.0388601 standard
0.18359 standard
0.201271 standard
0.342181 standard
0.33338 standard
1.0 standard
0.0966309 standard
0.107262 standard
0.107267 standard
0.0966309 standard
0.0399588 standard
0.179625 standard
0.199662 standard
0.334736 standard
0.333374 standard
1.0 standard
0.0964119 standard
0.106316 standard
0.106321 standard
0.0964118 standard
0.0421489 standard
0.173849 standard
0.198252 standard
0.316316 standard
0.333366 standard
1.0 standard
0.0963701 standard
0.105911 standard
0.10614 standard
0.096676 standard
0.0432138 standard
0.171964 standard
0.198358 standard
0.302234 standard
0.333301 standard
1.0 standard
0.0968354 standard
0.105894 standard
0.105648 standard
0.0964455 standard
0.044275 standard
0.16935 standard
0.198297 standard
0.291456 standard
0.333359 standard
1.0 standard
0.0969899 standard
0.105596 standard
0.105599 standard
0.0969899 standard
0.0462948 standard
0.16644 standard
0.20662 standard
0.266297 standard
0.333355 standard
1.0 standard
0.0974576 standard
0.105115 standard
0.10553 standard
0.0980437 standard
0.0498675 standard
0.162237 standard
0.2598 standard
0.210172 standard
0.0404381 standard
0.333349 standard
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