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)

4-(Thien-2-ylmethyl)benzoic acid

Simulation outputs:

InChI=1S/C12H10O2S/c13-12(14)10-5-3-9(4-6-10)8-11-2-1-7-15-11/h1-7H,8H2,(H,13,14) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02158
Temperature 298 K
pH 7.4
InChI InChI=1S/C12H10O2S/c13-12(14)10-5-3-9(4-6-10)8-11-2-1-7-15-11/h1-7H,8H2,(H,13,14)
Note 1 17?22
Note 2 18,19?20.21

Sample description:

Compound Type Concentration
4-(Thien-2-ylmethyl)benzoic 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

16 17 18 19 20 21 22 23 24
16 7.004 5.607 0 0 0 0 3.573 0 0
17 0 7.286 0 0 0 0 0 0 0
18 0 0 7.392 1.5 7.427 0 0 0 0
19 0 0 0 7.392 0 7.427 0 0 0
20 0 0 0 0 7.81 1.5 0 0 0
21 0 0 0 0 0 7.81 0 0 0
22 0 0 0 0 0 0 6.96 0 0
23 0 0 0 0 0 0 0 4.239 -14.0
24 0 0 0 0 0 0 0 0 4.239

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.247606 standard
0.308415 standard
0.162808 standard
0.16871 standard
0.19268 standard
0.135554 standard
0.266748 standard
0.257041 standard
0.438941 standard
0.453516 standard
0.455629 standard
0.436478 standard
1.0 standard
0.463594 standard
0.451034 standard
0.450768 standard
0.187097 standard
0.457025 standard
0.65117 standard
0.629303 standard
0.280939 standard
1.0 standard
0.535637 standard
0.339965 standard
0.141551 standard
0.269014 standard
0.262289 standard
0.471852 standard
0.575979 standard
0.565367 standard
0.330043 standard
1.0 standard
0.580509 standard
0.290311 standard
0.131491 standard
0.260863 standard
0.445734 standard
0.541919 standard
0.535654 standard
0.358181 standard
1.0 standard
0.596864 standard
0.275482 standard
0.129424 standard
0.265485 standard
0.419869 standard
0.530842 standard
0.525876 standard
0.367719 standard
1.0 standard
0.605968 standard
0.264591 standard
0.128029 standard
0.270981 standard
0.240114 standard
0.408955 standard
0.522303 standard
0.51786 standard
0.3751 standard
1.0 standard
0.193898 standard
0.390955 standard
0.244505 standard
0.220548 standard
0.128835 standard
0.280944 standard
0.239368 standard
0.413008 standard
0.483832 standard
0.481859 standard
0.41041 standard
1.0 standard
0.219053 standard
0.34365 standard
0.18634 standard
0.206973 standard
0.131861 standard
0.276595 standard
0.246991 standard
0.423482 standard
0.472648 standard
0.470737 standard
0.421301 standard
1.0 standard
0.233081 standard
0.325225 standard
0.171651 standard
0.199894 standard
0.134363 standard
0.273184 standard
0.250247 standard
0.429047 standard
0.464677 standard
0.465835 standard
0.428459 standard
1.0 standard
0.241879 standard
0.31496 standard
0.166854 standard
0.16432 standard
0.194434 standard
0.135838 standard
0.269178 standard
0.25466 standard
0.437377 standard
0.455649 standard
0.457316 standard
0.435178 standard
1.0 standard
0.247606 standard
0.308416 standard
0.162809 standard
0.168712 standard
0.192681 standard
0.135554 standard
0.266748 standard
0.257041 standard
0.438942 standard
0.453518 standard
0.455631 standard
0.43648 standard
1.0 standard
0.252253 standard
0.304037 standard
0.161347 standard
0.168337 standard
0.188448 standard
0.137223 standard
0.263942 standard
0.259614 standard
0.445216 standard
0.449653 standard
0.449601 standard
0.443063 standard
1.0 standard
0.253437 standard
0.301918 standard
0.160634 standard
0.170711 standard
0.188227 standard
0.13618 standard
0.262699 standard
0.261159 standard
0.445171 standard
0.446526 standard
0.449144 standard
0.444952 standard
1.0 standard
0.25487 standard
0.300292 standard
0.159478 standard
0.169457 standard
0.186308 standard
0.136622 standard
0.262408 standard
0.260958 standard
0.444884 standard
0.446506 standard
0.449405 standard
0.442436 standard
1.0 standard
0.257264 standard
0.297605 standard
0.158099 standard
0.17388 standard
0.188164 standard
0.137832 standard
0.262321 standard
0.261027 standard
0.444738 standard
0.447945 standard
0.44521 standard
0.448095 standard
1.0 standard
0.258128 standard
0.296358 standard
0.157087 standard
0.170663 standard
0.185304 standard
0.138845 standard
0.262526 standard
0.261299 standard
0.445543 standard
0.446055 standard
0.44598 standard
0.445457 standard
1.0 standard
0.259195 standard
0.295471 standard
0.157071 standard
0.173844 standard
0.186617 standard
0.138402 standard
0.261663 standard
0.261237 standard
0.443252 standard
0.44746 standard
0.447289 standard
0.446791 standard
1.0 standard
0.26459 standard
0.292286 standard
0.154252 standard
0.177072 standard
0.186537 standard
0.139782 standard
0.260941 standard
0.261648 standard
0.443252 standard
0.443248 standard
0.448277 standard
0.448276 standard
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