Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

N1,N1-diethyl-4-methylbenzene-1-sulfonamide

Simulation outputs:

InChI=1S/C11H17NO2S/c1-4-12(5-2)15(13,14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02526
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H17NO2S/c1-4-12(5-2)15(13,14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
Note 1 29,30?13,32

Sample description:

Compound Type Concentration
N1,N1-diethyl-4-methylbenzene-1-sulfonamide 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

16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
16 1.089 -14.0 -14.0 0 0 0 0 0 0 7.619 7.619 0 0 0 0 0 0
17 0 1.089 -14.0 0 0 0 0 0 0 7.619 7.619 0 0 0 0 0 0
18 0 0 1.089 0 0 0 0 0 0 7.619 7.619 0 0 0 0 0 0
19 0 0 0 1.089 -14.0 -14.0 0 0 0 0 0 7.619 7.619 0 0 0 0
20 0 0 0 0 1.089 -14.0 0 0 0 0 0 7.619 7.619 0 0 0 0
21 0 0 0 0 0 1.089 0 0 0 0 0 7.619 7.619 0 0 0 0
22 0 0 0 0 0 0 2.424 -14.0 -14.0 0 0 0 0 0 0 0 0
23 0 0 0 0 0 0 0 2.424 -14.0 0 0 0 0 0 0 0 0
24 0 0 0 0 0 0 0 0 2.424 0 0 0 0 0 0 0 0
25 0 0 0 0 0 0 0 0 0 3.25 -14.0 0 0 0 0 0 0
26 0 0 0 0 0 0 0 0 0 0 3.25 0 0 0 0 0 0
27 0 0 0 0 0 0 0 0 0 0 0 3.25 -14.0 0 0 0 0
28 0 0 0 0 0 0 0 0 0 0 0 0 3.25 0 0 0 0
29 0 0 0 0 0 0 0 0 0 0 0 0 0 7.455 1.5 8.416 0
30 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7.455 0 8.416
31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7.74 1.5
32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7.74

Spectra

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PPM Amplitude Peak Type
0.509352 standard
1.0 standard
0.510147 standard
0.983717 standard
0.175289 standard
0.501836 standard
0.502008 standard
0.175202 standard
0.266411 standard
0.291403 standard
0.29141 standard
0.266404 standard
0.367724 standard
0.898994 standard
0.530972 standard
1.0 standard
0.192 standard
0.451123 standard
0.392682 standard
0.113629 standard
0.1205 standard
0.473042 standard
0.47304 standard
0.120486 standard
0.426911 standard
0.960503 standard
0.532978 standard
1.0 standard
0.1915 standard
0.481221 standard
0.44124 standard
0.137601 standard
0.162283 standard
0.411117 standard
0.410984 standard
0.162276 standard
0.458906 standard
0.982588 standard
0.530975 standard
1.0 standard
0.188644 standard
0.492847 standard
0.466238 standard
0.151177 standard
0.188561 standard
0.379572 standard
0.379573 standard
0.188441 standard
0.468721 standard
0.990027 standard
0.527696 standard
1.0 standard
0.187339 standard
0.494154 standard
0.475644 standard
0.155514 standard
0.198188 standard
0.368423 standard
0.368422 standard
0.198186 standard
0.477258 standard
0.992806 standard
0.526591 standard
1.0 standard
0.186881 standard
0.495915 standard
0.481031 standard
0.160773 standard
0.206089 standard
0.36018 standard
0.360181 standard
0.20618 standard
0.505759 standard
1.00001 standard
0.510832 standard
0.989029 standard
0.175419 standard
0.498567 standard
0.501388 standard
0.173542 standard
0.241009 standard
0.319398 standard
0.319872 standard
0.241002 standard
0.50913 standard
1.00012 standard
0.510575 standard
0.985742 standard
0.175301 standard
0.499353 standard
0.502219 standard
0.175244 standard
0.253098 standard
0.305934 standard
0.305933 standard
0.253098 standard
0.509436 standard
1.00038 standard
0.510204 standard
0.984 standard
0.174912 standard
0.501527 standard
0.502495 standard
0.175007 standard
0.259462 standard
0.299609 standard
0.299609 standard
0.259462 standard
0.510861 standard
1.0006 standard
0.509939 standard
0.985355 standard
0.175022 standard
0.502675 standard
0.502883 standard
0.175041 standard
0.264344 standard
0.294775 standard
0.294775 standard
0.264344 standard
0.509709 standard
1.0 standard
0.509785 standard
0.983558 standard
0.175871 standard
0.501254 standard
0.500989 standard
0.17569 standard
0.266371 standard
0.291366 standard
0.291366 standard
0.266371 standard
0.509739 standard
1.0 standard
0.510702 standard
0.983402 standard
0.174961 standard
0.501865 standard
0.502731 standard
0.175005 standard
0.269998 standard
0.287782 standard
0.287785 standard
0.270346 standard
0.509843 standard
1.0 standard
0.510294 standard
0.983552 standard
0.17487 standard
0.502585 standard
0.502399 standard
0.175041 standard
0.272111 standard
0.284863 standard
0.286536 standard
0.272089 standard
0.509811 standard
1.0 standard
0.509982 standard
0.983265 standard
0.175142 standard
0.502239 standard
0.50197 standard
0.175334 standard
0.27385 standard
0.284471 standard
0.284474 standard
0.274239 standard
0.510284 standard
1.0 standard
0.510079 standard
0.983232 standard
0.175269 standard
0.501569 standard
0.501395 standard
0.175143 standard
0.275047 standard
0.282348 standard
0.282348 standard
0.275047 standard
0.509266 standard
1.0 standard
0.510379 standard
0.983133 standard
0.175064 standard
0.501832 standard
0.501403 standard
0.174601 standard
0.276096 standard
0.281055 standard
0.283085 standard
0.274093 standard
0.509451 standard
1.0 standard
0.510338 standard
0.983011 standard
0.175008 standard
0.501568 standard
0.501161 standard
0.175257 standard
0.276777 standard
0.283363 standard
0.281648 standard
0.276694 standard
0.510724 standard
1.0 standard
0.509701 standard
0.983404 standard
0.176197 standard
0.499811 standard
0.499261 standard
0.175761 standard
0.280076 standard
0.278432 standard
0.2785 standard
0.280008 standard
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