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)

D-saccharate

Simulation outputs:

InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01557
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
Note 1 16,18?15,17

Sample description:

Compound Type Concentration
D-Glucarate Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
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Spin System Matrix

16 15 17 18
16 4.064 4.518 0 3.033
15 0 3.931 4.442 0
17 0 0 4.113 0
18 0 0 0 4.134

Spectra

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

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PPM Amplitude Peak Type
0.387794 standard
0.827944 standard
0.502361 standard
0.467843 standard
0.641714 standard
0.482265 standard
0.905469 standard
0.848664 standard
1.00017 standard
0.817807 standard
0.659017 standard
1.0 standard
0.105594 standard
0.270731 standard
0.486991 standard
0.659632 standard
0.844462 standard
1.0 standard
0.54717 standard
0.142308 standard
0.388616 standard
0.457252 standard
0.375108 standard
0.593878 standard
0.90346 standard
1.0 standard
0.673738 standard
0.162325 standard
0.441487 standard
0.469318 standard
0.368847 standard
0.589839 standard
0.981589 standard
1.0 standard
0.165883 standard
0.451947 standard
0.441507 standard
0.340963 standard
0.547028 standard
1.00001 standard
0.949317 standard
0.200711 standard
0.476322 standard
0.333984 standard
0.283922 standard
0.416388 standard
0.332231 standard
0.600451 standard
1.00001 standard
0.468194 standard
0.337149 standard
0.746475 standard
0.47485 standard
0.427273 standard
0.602334 standard
0.45159 standard
0.850461 standard
0.847362 standard
1.00003 standard
0.732452 standard
0.387768 standard
0.827886 standard
0.502361 standard
0.467845 standard
0.641756 standard
0.482267 standard
0.905437 standard
0.848632 standard
1.00017 standard
0.81777 standard
0.413181 standard
0.862617 standard
0.508335 standard
0.483564 standard
0.654317 standard
0.49445 standard
0.922428 standard
0.86123 standard
1.0004 standard
0.859179 standard
0.428481 standard
0.880609 standard
0.509582 standard
0.491812 standard
0.659174 standard
0.595001 standard
0.500413 standard
0.929128 standard
0.872583 standard
1.00054 standard
0.883706 standard
0.440877 standard
0.895056 standard
0.511494 standard
0.498389 standard
0.667351 standard
0.613122 standard
0.50566 standard
0.936212 standard
0.884674 standard
1.00055 standard
0.900788 standard
0.444786 standard
0.899673 standard
0.512329 standard
0.500589 standard
0.664937 standard
0.613082 standard
0.509698 standard
0.937271 standard
0.888255 standard
1.00058 standard
0.907581 standard
0.448148 standard
0.90168 standard
0.510406 standard
0.502815 standard
0.662386 standard
0.611704 standard
0.508801 standard
0.937478 standard
0.890831 standard
1.00063 standard
0.913889 standard
0.454376 standard
0.908151 standard
0.510162 standard
0.505553 standard
0.662321 standard
0.616413 standard
0.510893 standard
0.940134 standard
0.897639 standard
1.00064 standard
0.923346 standard
0.459247 standard
0.914277 standard
0.512418 standard
0.510367 standard
0.680261 standard
0.640549 standard
0.512304 standard
0.943215 standard
0.902449 standard
1.00057 standard
0.926666 standard
0.460152 standard
0.914309 standard
0.510722 standard
0.511632 standard
0.669681 standard
0.627952 standard
0.512828 standard
0.945326 standard
0.90643 standard
1.00062 standard
0.930683 standard
0.463078 standard
0.912572 standard
0.506978 standard
0.508017 standard
0.675237 standard
0.6414 standard
0.512419 standard
0.940527 standard
0.904959 standard
1.00079 standard
0.9382 standard
0.475942 standard
0.921679 standard
0.498706 standard
0.509936 standard
0.675778 standard
0.646749 standard
0.513716 standard
0.927108 standard
0.927879 standard
1.00079 standard
0.9476 standard
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