Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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1H-1lambda~6~-benzo[b]thiophene-1,1-dione

Simulation outputs:

InChI=1S/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02494
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H
Note 1 16?17
Note 2 12,14?13,15

Sample description:

Compound Type Concentration
1H-1lambda~6~-benzo[b]thiophene-1,1-dione 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

12 13 14 15 16 17
12 7.649 7.637 7.388 1.5 0 0
13 0 7.717 1.5 8.664 0 0
14 0 0 7.571 0 0 0
15 0 0 0 7.571 0 0
16 0 0 0 0 6.992 7.515
17 0 0 0 0 0 7.826

Spectra

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

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PPM Amplitude Peak Type
0.695958 standard
0.695959 standard
0.796385 standard
1.00003 standard
0.22957 standard
0.234197 standard
0.461716 standard
0.446195 standard
0.251697 standard
0.236902 standard
0.308601 standard
0.306108 standard
0.444438 standard
0.185412 standard
0.179695 standard
0.696722 standard
0.696618 standard
0.163217 standard
0.251698 standard
0.0390691 standard
1.0 standard
0.354628 standard
0.175739 standard
0.252231 standard
0.336639 standard
0.0750283 standard
1.0 standard
0.405508 standard
0.267995 standard
0.366691 standard
0.454496 standard
0.141131 standard
1.0 standard
0.910186 standard
0.777862 standard
0.304458 standard
0.544562 standard
0.38161 standard
0.411034 standard
0.496592 standard
0.174459 standard
0.209476 standard
1.0 standard
0.862483 standard
0.70675 standard
0.347579 standard
0.225308 standard
0.546565 standard
0.422442 standard
0.435682 standard
0.515577 standard
0.200738 standard
0.238305 standard
0.618661 standard
1.00001 standard
0.7915 standard
0.640898 standard
0.378084 standard
0.243009 standard
0.188675 standard
0.554757 standard
0.444986 standard
0.634918 standard
0.685924 standard
0.478614 standard
0.556052 standard
0.929854 standard
1.0 standard
0.309678 standard
0.286295 standard
0.519088 standard
0.395067 standard
0.60074 standard
0.508303 standard
0.321886 standard
0.290998 standard
0.115599 standard
0.108143 standard
0.69297 standard
0.638434 standard
0.657089 standard
0.694161 standard
0.611544 standard
0.671371 standard
0.978312 standard
1.00002 standard
0.223959 standard
0.236201 standard
0.465428 standard
0.411367 standard
0.268853 standard
0.236031 standard
0.375065 standard
0.356535 standard
0.372496 standard
0.139916 standard
0.131882 standard
0.696652 standard
0.658703 standard
0.667361 standard
0.696106 standard
0.688683 standard
0.726621 standard
1.00001 standard
0.224084 standard
0.231446 standard
0.459959 standard
0.429989 standard
0.254512 standard
0.229402 standard
0.335486 standard
0.328583 standard
0.408721 standard
0.15927 standard
0.152448 standard
0.697582 standard
0.668491 standard
0.68507 standard
0.685073 standard
0.732874 standard
0.765641 standard
1.00003 standard
0.224778 standard
0.230316 standard
0.458367 standard
0.436946 standard
0.249076 standard
0.230065 standard
0.316636 standard
0.311848 standard
0.425122 standard
0.173946 standard
0.167954 standard
0.68576 standard
0.685579 standard
0.69595 standard
0.695951 standard
0.796382 standard
1.00003 standard
0.229569 standard
0.234196 standard
0.461714 standard
0.446194 standard
0.251696 standard
0.236901 standard
0.308601 standard
0.306108 standard
0.444436 standard
0.18541 standard
0.179693 standard
0.696715 standard
0.69661 standard
0.707485 standard
0.707486 standard
0.824769 standard
1.00005 standard
0.233984 standard
0.238152 standard
0.473354 standard
0.465507 standard
0.256765 standard
0.245 standard
0.303773 standard
0.302795 standard
0.451611 standard
0.195017 standard
0.190449 standard
0.70791 standard
0.707843 standard
0.702762 standard
0.702763 standard
0.828818 standard
1.00006 standard
0.234327 standard
0.23817 standard
0.468046 standard
0.458771 standard
0.252328 standard
0.240972 standard
0.291079 standard
0.292877 standard
0.452654 standard
0.198151 standard
0.194001 standard
0.703126 standard
0.703072 standard
0.711102 standard
0.711103 standard
0.842068 standard
1.00004 standard
0.234603 standard
0.238054 standard
0.471087 standard
0.462567 standard
0.251212 standard
0.24027 standard
0.294961 standard
0.296763 standard
0.462451 standard
0.202271 standard
0.198001 standard
0.711424 standard
0.711379 standard
0.712857 standard
0.712857 standard
0.850819 standard
1.00001 standard
0.239669 standard
0.242759 standard
0.468354 standard
0.461083 standard
0.254394 standard
0.245192 standard
0.288383 standard
0.28963 standard
0.462959 standard
0.206966 standard
0.202706 standard
0.713109 standard
0.713078 standard
0.714869 standard
0.714869 standard
0.866639 standard
1.0 standard
0.241181 standard
0.244198 standard
0.479426 standard
0.472467 standard
0.255225 standard
0.246532 standard
0.287553 standard
0.289016 standard
0.467376 standard
0.20674 standard
0.204521 standard
0.715399 standard
0.715373 standard
0.713871 standard
0.713872 standard
0.875282 standard
1.00003 standard
0.236365 standard
0.239855 standard
0.476223 standard
0.465778 standard
0.250512 standard
0.241232 standard
0.279488 standard
0.281442 standard
0.455754 standard
0.204928 standard
0.202199 standard
0.714394 standard
0.714372 standard
0.730516 standard
0.730516 standard
0.894054 standard
1.0 standard
0.255005 standard
0.259339 standard
0.482129 standard
0.48203 standard
0.258037 standard
0.25226 standard
0.288702 standard
0.290694 standard
0.494632 standard
0.220122 standard
0.217273 standard
0.73022 standard
0.73021 standard
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