Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Indazole

Simulation outputs:

InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.04223
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
Note 1 10,12?11,13

Sample description:

Compound Type Concentration
Indazole Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
Show/Hide Spin System Matrix

Spin System Matrix

10 11 12 13 14
10 7.246 7.52 8.721 0 0
11 0 7.493 0 8.721 0
12 0 0 7.657 0 0
13 0 0 0 7.878 0
14 0 0 0 0 8.16

Spectra

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

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PPM Amplitude Peak Type
0.237778 standard
0.372583 standard
0.280585 standard
0.262307 standard
0.384494 standard
0.255709 standard
0.523861 standard
0.48944 standard
0.524961 standard
0.487804 standard
1.0 standard
0.0700701 standard
0.181799 standard
0.141063 standard
0.537402 standard
0.45522 standard
0.620187 standard
0.648347 standard
0.398599 standard
0.656627 standard
0.204447 standard
1.0 standard
0.109238 standard
0.288531 standard
0.531566 standard
0.468541 standard
0.697972 standard
0.325986 standard
0.573923 standard
0.296262 standard
1.0 standard
0.134578 standard
0.326782 standard
0.420122 standard
0.299279 standard
0.442932 standard
0.673702 standard
0.371726 standard
0.598721 standard
0.358133 standard
1.0 standard
0.14525 standard
0.336658 standard
0.406568 standard
0.293316 standard
0.435973 standard
0.309081 standard
0.626216 standard
0.387037 standard
0.600325 standard
0.372472 standard
1.0 standard
0.152585 standard
0.344596 standard
0.396201 standard
0.288619 standard
0.430204 standard
0.277487 standard
0.610339 standard
0.401249 standard
0.596189 standard
0.387761 standard
1.0 standard
0.200273 standard
0.3694 standard
0.327799 standard
0.272653 standard
0.402617 standard
0.251852 standard
0.561566 standard
0.452553 standard
0.55936 standard
0.449052 standard
1.0 standard
0.218345 standard
0.374328 standard
0.303876 standard
0.267067 standard
0.393885 standard
0.254499 standard
0.542823 standard
0.473168 standard
0.542788 standard
0.468797 standard
1.0 standard
0.227822 standard
0.373041 standard
0.292146 standard
0.26454 standard
0.389 standard
0.255093 standard
0.533324 standard
0.481237 standard
0.533978 standard
0.478148 standard
1.0 standard
0.233639 standard
0.376404 standard
0.285152 standard
0.263201 standard
0.386282 standard
0.255531 standard
0.527678 standard
0.48615 standard
0.528556 standard
0.483771 standard
1.0 standard
0.237778 standard
0.372585 standard
0.280586 standard
0.262307 standard
0.384497 standard
0.255709 standard
0.523862 standard
0.48944 standard
0.524961 standard
0.487804 standard
1.0 standard
0.240604 standard
0.373199 standard
0.277415 standard
0.261622 standard
0.380246 standard
0.256266 standard
0.521787 standard
0.491887 standard
0.52227 standard
0.490404 standard
1.0 standard
0.241789 standard
0.371771 standard
0.369721 standard
0.27602 standard
0.261448 standard
0.382727 standard
0.256385 standard
0.520719 standard
0.492808 standard
0.521287 standard
0.491546 standard
1.0 standard
0.242793 standard
0.376913 standard
0.274951 standard
0.261248 standard
0.377599 standard
0.25658 standard
0.519781 standard
0.493612 standard
0.520393 standard
0.491735 standard
1.0 standard
0.244536 standard
0.368726 standard
0.367028 standard
0.273121 standard
0.260896 standard
0.374275 standard
0.25668 standard
0.518254 standard
0.49499 standard
0.518907 standard
0.49412 standard
1.0 standard
0.245241 standard
0.37901 standard
0.272412 standard
0.260784 standard
0.3894 standard
0.256778 standard
0.517739 standard
0.495704 standard
0.518113 standard
0.494621 standard
1.0 standard
0.245876 standard
0.377003 standard
0.271606 standard
0.260609 standard
0.381041 standard
0.256807 standard
0.517087 standard
0.49615 standard
0.517582 standard
0.495266 standard
1.0 standard
0.252917 standard
0.382657 standard
0.264312 standard
0.264474 standard
0.360777 standard
0.36567 standard
0.252848 standard
0.506456 standard
0.506454 standard
0.506441 standard
0.50644 standard
1.0 standard
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