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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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

3-Hydroxy-2-methyl-4-pyrone

Simulation outputs:

InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 Parameter Value
Field strength 400.13(MHz)
RMSD of the fit 0.00764
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
Note 1 13?14

Sample description:

Compound Type Concentration
3-Hydroxy-2-methyl-4-pyrone Solute 100uM
Show/Hide Spin System Matrix

Spin System Matrix

10 11 12 13 14
10 2.373 -14.9 -14.9 0 0
11 0 2.373 -14.9 0 0
12 0 0 2.373 0 0
13 0 0 0 6.426 5.173
14 0 0 0 0 7.711

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
0.172619 standard
0.172621 standard
0.172683 standard
0.172708 standard
1.0 standard
0.156643 standard
0.188877 standard
0.188867 standard
0.156643 standard
1.0 standard
0.161936 standard
0.182578 standard
0.183268 standard
0.161252 standard
1.0 standard
0.164905 standard
0.180961 standard
0.180864 standard
0.164894 standard
1.0 standard
0.166094 standard
0.179053 standard
0.179253 standard
0.165967 standard
1.0 standard
0.166709 standard
0.17782 standard
0.178545 standard
0.165563 standard
1.0 standard
0.171838 standard
0.173469 standard
0.17351 standard
0.171886 standard
1.0 standard
0.172602 standard
0.172664 standard
0.172601 standard
0.171251 standard
1.0 standard
0.17262 standard
0.172624 standard
0.172708 standard
0.172713 standard
1.0 standard
0.172594 standard
0.172493 standard
0.172706 standard
0.172594 standard
1.0 standard
0.172578 standard
0.172435 standard
0.172666 standard
0.172611 standard
1.0 standard
0.172433 standard
0.172584 standard
0.172451 standard
0.172587 standard
1.0 standard
0.172721 standard
0.171709 standard
0.172721 standard
0.171709 standard
1.0 standard
0.172606 standard
0.172706 standard
0.172705 standard
0.172603 standard
1.0 standard
0.172527 standard
0.172635 standard
0.17149 standard
0.171316 standard
1.0 standard
0.172597 standard
0.172365 standard
0.172354 standard
0.172626 standard
1.0 standard
0.172673 standard
0.171754 standard
0.172618 standard
0.171655 standard
1.0 standard
0.171454 standard
0.171676 standard
0.172021 standard
0.172694 standard
1.0 standard
0.171716 standard
0.171782 standard
0.171028 standard
0.172065 standard
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