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

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

3,4,5-Trihydroxycyclohexene-1-carboxylic acid

Simulation outputs:

InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01497
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
Note 1 Processed by Kirsten Gasser
Note 2 Large impurity at ~2.5 (DMSO)

Sample description:

Compound Type Concentration
3,4,5-trihydroxycyclohexene-1-carboxylic acid solute 100mM
DMSO solvent 100.0%
TMS reference 0.05%
Show/Hide Spin System Matrix

Spin System Matrix

13 14 15 16 17 18
13 6.577 1.624 1.894 2.635 0 0.891
14 0 2.026 -17.949 0 3.767 1.731
15 0 0 2.398 0 4.168 1.716
16 0 0 0 4.208 1.152 4.861
17 0 0 0 0 3.841 6.057
18 0 0 0 0 0 3.555

Spectra

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

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PPM Amplitude Peak Type
0.24358 standard
0.411356 standard
0.407777 standard
0.412782 standard
0.246225 standard
0.296863 standard
0.499222 standard
0.493444 standard
0.498023 standard
0.294671 standard
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0.478962 standard
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0.480065 standard
0.285921 standard
0.237286 standard
0.397019 standard
0.369481 standard
0.395651 standard
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0.665432 standard
0.391692 standard
0.282611 standard
0.298951 standard
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0.566659 standard
0.276724 standard
0.261289 standard
0.532956 standard
0.595506 standard
0.633737 standard
0.684717 standard
0.684717 standard
0.633736 standard
0.595505 standard
0.532952 standard
1.0 standard
0.974217 standard
0.999999 standard
0.049022 standard
0.082956 standard
0.0906964 standard
0.091993 standard
0.0592971 standard
0.3653 standard
0.633335 standard
0.751908 standard
0.995689 standard
1.0 standard
0.743081 standard
0.700852 standard
0.411417 standard
0.0519081 standard
0.083577 standard
0.093324 standard
0.0982972 standard
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0.0990892 standard
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0.170413 standard
0.173399 standard
0.108005 standard
0.416377 standard
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0.750015 standard
0.763192 standard
0.47774 standard
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0.0983463 standard
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0.109139 standard
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0.480902 standard
0.5568 standard
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0.64434 standard
0.705062 standard
0.743699 standard
0.566092 standard
0.539181 standard
0.450623 standard
1.0 standard
0.967728 standard
0.997666 standard
0.1279 standard
0.216073 standard
0.220801 standard
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0.722063 standard
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0.999827 standard
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1.0 standard
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0.387863 standard
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0.286069 standard
0.639109 standard
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1.0 standard
0.207115 standard
0.348854 standard
0.345517 standard
0.350538 standard
0.210284 standard
0.334973 standard
0.562556 standard
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1.00001 standard
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0.46824 standard
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0.553481 standard
0.614057 standard
0.652119 standard
0.69445 standard
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0.585354 standard
0.529313 standard
1.0 standard
0.97385 standard
0.999314 standard
0.236869 standard
0.399367 standard
0.39667 standard
0.401875 standard
0.242701 standard
0.302603 standard
0.508203 standard
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0.300414 standard
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0.4895 standard
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0.38402 standard
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0.465383 standard
0.559122 standard
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0.63704 standard
0.683359 standard
0.682814 standard
0.633856 standard
0.592897 standard
0.538058 standard
0.998718 standard
0.976 standard
1.00003 standard
0.243588 standard
0.411406 standard
0.407806 standard
0.412832 standard
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0.296855 standard
0.499252 standard
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0.294663 standard
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0.478994 standard
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0.480097 standard
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0.237296 standard
0.397068 standard
0.369497 standard
0.3957 standard
0.234499 standard
0.361541 standard
0.665439 standard
0.391681 standard
0.282611 standard
0.298951 standard
0.598524 standard
0.462362 standard
0.566659 standard
0.276731 standard
0.261294 standard
0.532964 standard
0.595512 standard
0.633728 standard
0.684703 standard
0.684704 standard
0.633727 standard
0.595512 standard
0.53296 standard
1.0 standard
0.974175 standard
0.999999 standard
0.2497 standard
0.419353 standard
0.413945 standard
0.419235 standard
0.247696 standard
0.289463 standard
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0.54391 standard
1.00002 standard
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1.00002 standard
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0.531971 standard
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1.00015 standard
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1.0004 standard
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0.428115 standard
0.25759 standard
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1.00007 standard
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1.00042 standard
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0.36929 standard
0.670653 standard
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0.54922 standard
0.599301 standard
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0.588325 standard
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1.00041 standard
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0.433651 standard
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0.597336 standard
0.542782 standard
1.00119 standard
0.969223 standard
1.00119 standard
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