Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

BMRB entry

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Download entry NMR-STAR

Download entry NMReDATA

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

4-Hydroxy-3-methoxymandelic-acid

Simulation outputs:

InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m1/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01571
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m1/s1
Note 1 None

Sample description:

Compound Type Concentration
4-hydroxy-3-methoxymandelic acid Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

15 16 17 19 18 20 21
15 3.867 -11.5 -11.5 0 0 0 0
16 0 3.867 -11.5 0 0 0 0
17 0 0 3.867 0 0 0 0
19 0 0 0 6.897 8.32 0 0
18 0 0 0 0 6.913 2.016 1.0
20 0 0 0 0 0 7.048 1.0
21 0 0 0 0 0 0 4.907

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
0.254848 standard
0.0501618 standard
0.313414 standard
0.21233 standard
0.0349228 standard
0.207313 standard
1.0 standard
0.259722 standard
0.55644 standard
0.255938 standard
1.0 standard
0.259136 standard
0.512582 standard
0.227929 standard
1.0 standard
0.258053 standard
0.506059 standard
0.22155 standard
1.0 standard
0.257831 standard
0.508808 standard
0.2221 standard
1.0 standard
0.258047 standard
0.510973 standard
0.222736 standard
1.0 standard
0.257103 standard
0.0190391 standard
0.496565 standard
0.0181441 standard
0.219705 standard
1.0 standard
0.256809 standard
0.0283052 standard
0.447647 standard
0.0237473 standard
0.214612 standard
1.0 standard
0.255471 standard
0.0389538 standard
0.366758 standard
0.0295491 standard
0.209886 standard
1.0 standard
0.25482 standard
0.0501746 standard
0.31337 standard
0.212263 standard
0.0349249 standard
0.20728 standard
1.0 standard
0.252314 standard
0.060901 standard
0.290138 standard
0.185386 standard
0.0399373 standard
0.20217 standard
1.0 standard
0.252983 standard
0.0701412 standard
0.275396 standard
0.16944 standard
0.0441702 standard
0.19703 standard
1.0 standard
0.253413 standard
0.0744922 standard
0.268649 standard
0.165651 standard
0.0471886 standard
0.195241 standard
1.0 standard
0.25185 standard
0.0788114 standard
0.264344 standard
0.160264 standard
0.0482932 standard
0.194813 standard
1.0 standard
0.254776 standard
0.0861493 standard
0.254423 standard
0.15403 standard
0.052203 standard
0.196058 standard
1.0 standard
0.252635 standard
0.089474 standard
0.25141 standard
0.147975 standard
0.0539087 standard
0.193171 standard
1.0 standard
0.252507 standard
0.0923175 standard
0.248048 standard
0.146372 standard
0.0559209 standard
0.193237 standard
1.0 standard
0.251166 standard
0.0982032 standard
0.241399 standard
0.141143 standard
0.0582392 standard
0.19277 standard
1.0 standard
0.250191 standard
0.10755 standard
0.231609 standard
0.132706 standard
0.132116 standard
0.0633232 standard
0.188941 standard
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