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)

3-Hydroxymandelic-acid

Simulation outputs:

InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.01404
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1
Note 1 14?15

Sample description:

Compound Type Concentration
3-Hydroxymandelic-acid Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

13 15 16 14 17
13 7.285 7.923 0 7.923 0
15 0 6.985 1.503 0 0
16 0 0 6.917 2.673 0
14 0 0 0 6.853 0
17 0 0 0 0 4.913

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
0.265203 standard
0.309994 standard
0.291937 standard
0.338009 standard
0.522953 standard
0.345334 standard
0.332373 standard
0.390661 standard
0.377154 standard
0.289888 standard
0.507532 standard
0.234555 standard
1.3125e-05 standard
0.733151 standard
0.187946 standard
1.0 standard
0.540645 standard
0.378398 standard
0.171506 standard
0.0617341 standard
5.125e-06 standard
0.672064 standard
0.18491 standard
1.0 standard
0.404806 standard
0.249856 standard
0.203968 standard
0.080111 standard
3.125e-06 standard
0.785352 standard
0.211633 standard
1.0 standard
0.42383 standard
0.269128 standard
0.271864 standard
0.101273 standard
3.125e-06 standard
0.904043 standard
0.250092 standard
1.00001 standard
0.468004 standard
0.311356 standard
0.335118 standard
0.119731 standard
3.125e-06 standard
1.0 standard
0.214076 standard
0.293116 standard
0.976916 standard
0.736196 standard
0.500478 standard
0.345005 standard
0.408203 standard
0.146638 standard
1.125e-06 standard
1.0 standard
0.243774 standard
0.316612 standard
0.280183 standard
0.411544 standard
0.563821 standard
0.354718 standard
0.424003 standard
0.319196 standard
0.498031 standard
0.210746 standard
1.0 standard
0.257383 standard
0.311947 standard
0.288144 standard
0.357383 standard
0.533529 standard
0.346167 standard
0.400729 standard
0.299854 standard
0.505501 standard
0.226373 standard
1.0 standard
0.265222 standard
0.310023 standard
0.291966 standard
0.338051 standard
0.523056 standard
0.345378 standard
0.332426 standard
0.390726 standard
0.37723 standard
0.289904 standard
0.507537 standard
0.234554 standard
1.0 standard
0.270476 standard
0.308944 standard
0.29494 standard
0.328668 standard
0.519066 standard
0.348548 standard
0.339375 standard
0.382416 standard
0.370122 standard
0.283997 standard
0.508201 standard
0.239602 standard
1.0 standard
0.274998 standard
0.308536 standard
0.295782 standard
0.321627 standard
0.518535 standard
0.349769 standard
0.342646 standard
0.380733 standard
0.370586 standard
0.280015 standard
0.508777 standard
0.243035 standard
1.0 standard
0.277948 standard
0.308166 standard
0.297926 standard
0.318523 standard
0.509422 standard
0.353683 standard
0.348351 standard
0.380865 standard
0.372411 standard
0.276921 standard
0.508648 standard
0.245319 standard
1.0 standard
0.278049 standard
0.30729 standard
0.297563 standard
0.315946 standard
0.512554 standard
0.351111 standard
0.346016 standard
0.376618 standard
0.367942 standard
0.276181 standard
0.509093 standard
0.246395 standard
1.0 standard
0.28065 standard
0.30826 standard
0.297322 standard
0.313993 standard
0.50731 standard
0.349712 standard
0.34492 standard
0.373747 standard
0.365108 standard
0.275087 standard
0.509128 standard
0.247325 standard
1.0 standard
0.280593 standard
0.306359 standard
0.298233 standard
0.312077 standard
0.509527 standard
0.349396 standard
0.345443 standard
0.371076 standard
0.36293 standard
0.273457 standard
0.509262 standard
0.248493 standard
1.0 standard
0.2852 standard
0.310605 standard
0.292303 standard
0.304333 standard
0.514292 standard
0.350624 standard
0.347107 standard
0.371351 standard
0.363615 standard
0.267889 standard
0.509436 standard
0.254101 standard
1.0 standard
0.286965 standard
0.31112 standard
0.293826 standard
0.304995 standard
0.506855 standard
0.34381 standard
0.34023 standard
0.372786 standard
0.365574 standard
0.267499 standard
0.509529 standard
0.254641 standard
1.0 standard
0.286375 standard
0.309429 standard
0.296297 standard
0.305616 standard
0.510464 standard
0.349668 standard
0.346834 standard
0.365569 standard
0.362967 standard
0.267063 standard
0.509514 standard
0.254917 standard
1.0 standard
0.288058 standard
0.309044 standard
0.295722 standard
0.302013 standard
0.507416 standard
0.359708 standard
0.361489 standard
0.362096 standard
0.359631 standard
0.266138 standard
0.509563 standard
0.255746 standard
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