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)

2-{5-[2-(Phenylthio)acetyl]-2-thienyl}acetic acid

Simulation outputs:

InChI=1S/C14H12O3S2/c15-12(9-18-10-4-2-1-3-5-10)13-7-6-11(19-13)8-14(16)17/h1-7H,8-9H2,(H,16,17) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.17030
Temperature 298 K
pH 7.4
InChI InChI=1S/C14H12O3S2/c15-12(9-18-10-4-2-1-3-5-10)13-7-6-11(19-13)8-14(16)17/h1-7H,8-9H2,(H,16,17)
Note 1 29,30 nmissing (saturated?)

Sample description:

Compound Type Concentration
2-{5-[2-(Phenylthio)acetyl]-2-thienyl}acetic acid 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

20 21 22 23 24 25 26 27 28 29 30
20 7.312 7.947 7.947 0 0 0 0 0 0 0 0
21 0 7.338 0 7.947 0 0 0 0 0 0 0
22 0 0 7.338 0 7.947 0 0 0 0 0 0
23 0 0 0 7.428 1.5 0 0 0 0 0 0
24 0 0 0 0 7.428 0 0 0 0 0 0
25 0 0 0 0 0 6.992 3.934 0 0 0 0
26 0 0 0 0 0 0 7.759 0 0 0 0
27 0 0 0 0 0 0 0 3.763 -14.0 0 0
28 0 0 0 0 0 0 0 0 3.763 0 0
29 0 0 0 0 0 0 0 0 0 4.405 16.12
30 0 0 0 0 0 0 0 0 0 0 4.405

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.999914 standard
0.161181 standard
0.161184 standard
0.0348525 standard
0.088137 standard
0.208301 standard
0.230348 standard
0.241581 standard
0.0976138 standard
0.281383 standard
0.219968 standard
0.161178 standard
0.161175 standard
0.908256 standard
0.908392 standard
0.150679 standard
0.185537 standard
1.0 standard
0.184023 standard
0.149829 standard
0.999935 standard
1.0 standard
0.160959 standard
0.181795 standard
0.850613 standard
0.180934 standard
0.160419 standard
0.999964 standard
1.0 standard
0.159971 standard
0.173356 standard
0.658705 standard
0.173011 standard
0.159765 standard
0.999973 standard
1.0 standard
0.159761 standard
0.171024 standard
0.592411 standard
0.170795 standard
0.15963 standard
0.999979 standard
1.0 standard
0.159512 standard
0.168937 standard
0.538418 standard
0.168681 standard
0.159317 standard
1.0 standard
0.999996 standard
0.160774 standard
0.161886 standard
0.348156 standard
0.322102 standard
0.28486 standard
0.179172 standard
0.162045 standard
0.160944 standard
1.0 standard
0.999981 standard
0.161448 standard
0.161474 standard
0.369266 standard
0.271407 standard
0.274938 standard
0.176252 standard
0.161448 standard
0.161424 standard
1.0 standard
0.999963 standard
0.161294 standard
0.161305 standard
0.0282334 standard
0.366263 standard
0.251757 standard
0.09427 standard
0.274279 standard
0.193519 standard
0.16129 standard
0.16128 standard
1.0 standard
0.999941 standard
0.16138 standard
0.161386 standard
0.031463 standard
0.30974 standard
0.244165 standard
0.0930268 standard
0.278149 standard
0.208154 standard
0.161377 standard
0.161372 standard
1.0 standard
0.999914 standard
0.161181 standard
0.161185 standard
0.0348525 standard
0.088138 standard
0.208305 standard
0.230351 standard
0.241583 standard
0.0976148 standard
0.281384 standard
0.219969 standard
0.161178 standard
0.161175 standard
1.0 standard
0.999883 standard
0.160792 standard
0.160794 standard
0.0377205 standard
0.0943212 standard
0.167321 standard
0.201602 standard
0.242723 standard
0.102438 standard
0.282896 standard
0.227216 standard
0.160789 standard
0.160787 standard
1.0 standard
0.999865 standard
0.160889 standard
0.160891 standard
0.039149 standard
0.0973794 standard
0.15735 standard
0.193276 standard
0.243979 standard
0.104638 standard
0.283653 standard
0.230651 standard
0.160887 standard
0.160885 standard
1.0 standard
0.999847 standard
0.160699 standard
0.160701 standard
0.0405533 standard
0.0994263 standard
0.149024 standard
0.188069 standard
0.243392 standard
0.106847 standard
0.284229 standard
0.233498 standard
0.161587 standard
0.161585 standard
1.0 standard
0.999806 standard
0.160871 standard
0.160872 standard
0.0427798 standard
0.105426 standard
0.136391 standard
0.179595 standard
0.246879 standard
0.110764 standard
0.283443 standard
0.237213 standard
0.160869 standard
0.160868 standard
1.0 standard
0.999783 standard
0.160465 standard
0.160466 standard
0.0440044 standard
0.10763 standard
0.132197 standard
0.175845 standard
0.247107 standard
0.112458 standard
0.281995 standard
0.239244 standard
0.160464 standard
0.160463 standard
1.0 standard
0.99976 standard
0.160235 standard
0.160235 standard
0.0450811 standard
0.110259 standard
0.128565 standard
0.173456 standard
0.247485 standard
0.113672 standard
0.282464 standard
0.241132 standard
0.161345 standard
0.161344 standard
1.0 standard
0.999594 standard
0.161063 standard
0.161064 standard
0.0503022 standard
0.119935 standard
0.113597 standard
0.162067 standard
0.251869 standard
0.118664 standard
0.27962 standard
0.247362 standard
0.159626 standard
0.159625 standard
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