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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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Phthalic-acid-diethyl-ester

Simulation outputs:

InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01693
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
Note 1 27,28?29,30

Sample description:

Compound Type Concentration
Phthalic acid diethyl ester Solute 100mM
CDCl3 Solvent 100%
TMS Reference 0.05mM
Show/Hide Spin System Matrix

Spin System Matrix

17 18 19 23 24 29 28 27 30 25 26 20 21 22
17 1.373 -12.5 -12.5 7.206 7.206 0 0 0 0 0 0 0 0 0
18 0 1.373 -12.5 7.206 7.206 0 0 0 0 0 0 0 0 0
19 0 0 1.373 7.206 7.206 0 0 0 0 0 0 0 0 0
23 0 0 0 4.372 -12.4 0 0 0 0 0 0 0 0 0
24 0 0 0 0 4.372 0 0 0 0 0 0 0 0 0
29 0 0 0 0 0 7.727 7.091 1.979 0 0 0 0 0 0
28 0 0 0 0 0 0 7.536 4.987 1.992 0 0 0 0 0
27 0 0 0 0 0 0 0 7.535 7.091 0 0 0 0 0
30 0 0 0 0 0 0 0 0 7.727 0 0 0 0 0
25 0 0 0 0 0 0 0 0 0 4.372 -12.4 7.206 7.206 7.206
26 0 0 0 0 0 0 0 0 0 0 4.372 7.206 7.206 7.206
20 0 0 0 0 0 0 0 0 0 0 0 1.373 -12.5 -12.5
21 0 0 0 0 0 0 0 0 0 0 0 0 1.373 -12.5
22 0 0 0 0 0 0 0 0 0 0 0 0 0 1.373

Spectra

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

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PPM Amplitude Peak Type
0.511617 standard
1.0006 standard
0.512055 standard
0.175745 standard
0.50422 standard
0.50389 standard
0.175628 standard
0.268154 standard
0.247087 standard
0.253346 standard
0.319353 standard
0.320037 standard
0.254504 standard
0.245315 standard
0.268676 standard
0.440878 standard
1.0 standard
0.562424 standard
0.2012 standard
0.509765 standard
0.456183 standard
0.142284 standard
0.059803 standard
0.066433 standard
0.141213 standard
0.218351 standard
0.727596 standard
0.727956 standard
0.218343 standard
0.141455 standard
0.066398 standard
0.0597612 standard
0.467219 standard
1.0 standard
0.545017 standard
0.193535 standard
0.509774 standard
0.475273 standard
0.153831 standard
0.087365 standard
0.0927897 standard
0.210896 standard
0.183307 standard
0.465374 standard
0.465351 standard
0.18316 standard
0.210575 standard
0.0927928 standard
0.087366 standard
0.478861 standard
1.00001 standard
0.537067 standard
0.189189 standard
0.509873 standard
0.484396 standard
0.159562 standard
0.112435 standard
0.116912 standard
0.215558 standard
0.166909 standard
0.179942 standard
0.403592 standard
0.401961 standard
0.179255 standard
0.166827 standard
0.214665 standard
0.116897 standard
0.112487 standard
0.4848 standard
1.0 standard
0.532089 standard
0.187962 standard
0.507495 standard
0.489259 standard
0.16159 standard
0.124571 standard
0.128157 standard
0.217486 standard
0.172278 standard
0.182021 standard
0.388529 standard
0.388526 standard
0.180779 standard
0.171781 standard
0.215593 standard
0.128641 standard
0.125206 standard
0.490057 standard
1.0 standard
0.528606 standard
0.186908 standard
0.507228 standard
0.491049 standard
0.16311 standard
0.139446 standard
0.21841 standard
0.177662 standard
0.184864 standard
0.377783 standard
0.37571 standard
0.186532 standard
0.178677 standard
0.219429 standard
0.13953 standard
0.508615 standard
1.00005 standard
0.514948 standard
0.175578 standard
0.497553 standard
0.509191 standard
0.17555 standard
0.21604 standard
0.237805 standard
0.241703 standard
0.343083 standard
0.345705 standard
0.240582 standard
0.238624 standard
0.214097 standard
0.511235 standard
1.0 standard
0.511234 standard
0.175333 standard
0.503622 standard
0.503325 standard
0.175404 standard
0.244651 standard
0.245167 standard
0.255237 standard
0.33162 standard
0.33073 standard
0.255597 standard
0.246365 standard
0.242035 standard
0.512119 standard
1.00038 standard
0.512119 standard
0.175614 standard
0.504272 standard
0.503836 standard
0.175577 standard
0.260201 standard
0.246935 standard
0.258446 standard
0.327021 standard
0.324248 standard
0.256835 standard
0.247627 standard
0.256678 standard
0.511322 standard
1.0006 standard
0.512049 standard
0.17573 standard
0.50364 standard
0.503879 standard
0.17562 standard
0.268084 standard
0.247007 standard
0.253262 standard
0.319338 standard
0.319936 standard
0.254412 standard
0.245229 standard
0.268605 standard
0.512173 standard
1.00086 standard
0.512036 standard
0.175777 standard
0.50439 standard
0.504405 standard
0.175721 standard
0.274556 standard
0.242964 standard
0.252231 standard
0.314501 standard
0.316007 standard
0.249138 standard
0.241158 standard
0.275391 standard
0.512414 standard
1.00116 standard
0.511438 standard
0.17593 standard
0.50502 standard
0.505046 standard
0.17583 standard
0.279143 standard
0.232681 standard
0.2454 standard
0.310722 standard
0.315399 standard
0.242677 standard
0.23711 standard
0.277064 standard
0.51256 standard
1.00133 standard
0.511975 standard
0.175811 standard
0.504596 standard
0.503932 standard
0.176066 standard
0.280229 standard
0.229384 standard
0.240478 standard
0.308796 standard
0.313816 standard
0.239033 standard
0.234126 standard
0.281081 standard
0.512138 standard
1.0 standard
0.511526 standard
0.175496 standard
0.503747 standard
0.503352 standard
0.175747 standard
0.28038 standard
0.226134 standard
0.237777 standard
0.306388 standard
0.312517 standard
0.235086 standard
0.230133 standard
0.281613 standard
0.511499 standard
1.0 standard
0.511104 standard
0.175658 standard
0.50302 standard
0.503854 standard
0.175487 standard
0.282762 standard
0.220624 standard
0.225958 standard
0.302931 standard
0.310271 standard
0.222403 standard
0.224268 standard
0.28291 standard
0.511777 standard
1.0 standard
0.512254 standard
0.175655 standard
0.503299 standard
0.504233 standard
0.175329 standard
0.283519 standard
0.217374 standard
0.222472 standard
0.307325 standard
0.303747 standard
0.224598 standard
0.215334 standard
0.283698 standard
0.511562 standard
1.0 standard
0.511032 standard
0.175687 standard
0.50291 standard
0.503947 standard
0.175498 standard
0.284005 standard
0.21458 standard
0.218876 standard
0.299889 standard
0.308789 standard
0.220322 standard
0.21757 standard
0.284251 standard
0.511863 standard
1.0 standard
0.511818 standard
0.175639 standard
0.503974 standard
0.502412 standard
0.175616 standard
0.285329 standard
0.209933 standard
0.212816 standard
0.297139 standard
0.305833 standard
0.205963 standard
0.206059 standard
0.209604 standard
0.287176 standard
0.511592 standard
1.0 standard
0.511593 standard
0.175529 standard
0.503869 standard
0.503917 standard
0.175015 standard
0.281737 standard
0.202414 standard
0.207577 standard
0.299886 standard
0.302754 standard
0.208102 standard
0.20798 standard
0.198856 standard
0.290696 standard
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