Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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2-Acetyl-7-methoxybenzofuran

Simulation outputs:

InChI=1S/C11H10O3/c1-7(12)10-6-8-4-3-5-9(13-2)11(8)14-10/h3-6H,1-2H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01349
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H10O3/c1-7(12)10-6-8-4-3-5-9(13-2)11(8)14-10/h3-6H,1-2H3
Note 1 22?23
Note 2 15,16,17?18,19,20

Sample description:

Compound Type Concentration
2-Acetyl-7-methoxybenzofuran 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

15 16 17 18 19 20 21 22 23 24
15 2.646 -14.0 -14.0 0 0 0 0 0 0 0
16 0 2.646 -14.0 0 0 0 0 0 0 0
17 0 0 2.646 0 0 0 0 0 0 0
18 0 0 0 4.039 -14.0 -14.0 0 0 0 0
19 0 0 0 0 4.039 -14.0 0 0 0 0
20 0 0 0 0 0 4.039 0 0 0 0
21 0 0 0 0 0 0 7.351 8.086 8.227 0
22 0 0 0 0 0 0 0 7.446 1.5 1.167
23 0 0 0 0 0 0 0 0 7.188 0
24 0 0 0 0 0 0 0 0 0 7.856

Spectra

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PPM Amplitude Peak Type
1.0 standard
0.999257 standard
0.102789 standard
0.103541 standard
0.121359 standard
0.120826 standard
0.0818393 standard
0.168306 standard
0.0914121 standard
0.127435 standard
0.0978962 standard
0.246636 standard
0.246635 standard
1.0 standard
0.998739 standard
0.0169331 standard
0.111696 standard
0.236595 standard
0.390804 standard
0.140398 standard
0.0154681 standard
0.286027 standard
1.0 standard
0.999153 standard
0.0294093 standard
0.0549092 standard
0.109838 standard
0.191253 standard
0.254071 standard
0.177549 standard
0.19318 standard
0.279263 standard
1.0 standard
0.998866 standard
0.04157 standard
0.0593126 standard
0.116819 standard
0.18353 standard
0.0492911 standard
0.207319 standard
0.165967 standard
0.214999 standard
0.0392871 standard
0.272494 standard
0.998578 standard
1.0 standard
0.0468492 standard
0.0620606 standard
0.120191 standard
0.158302 standard
0.091873 standard
0.0376281 standard
0.19504 standard
0.213594 standard
0.0403121 standard
0.269234 standard
0.999489 standard
1.0 standard
0.0516146 standard
0.0648857 standard
0.122955 standard
0.150179 standard
0.081422 standard
0.18641 standard
0.229651 standard
0.0419393 standard
0.266844 standard
1.0 standard
0.998798 standard
0.080108 standard
0.0850444 standard
0.127892 standard
0.133096 standard
0.0758595 standard
0.168739 standard
0.104985 standard
0.144755 standard
0.0651553 standard
0.254279 standard
0.999109 standard
1.0 standard
0.0915916 standard
0.0944013 standard
0.126466 standard
0.12827 standard
0.0781352 standard
0.167789 standard
0.097071 standard
0.139422 standard
0.0812385 standard
0.250613 standard
0.999635 standard
1.0 standard
0.0981575 standard
0.100143 standard
0.124011 standard
0.12371 standard
0.0799444 standard
0.167973 standard
0.0942371 standard
0.134297 standard
0.0885801 standard
0.249587 standard
0.24959 standard
1.0 standard
0.998418 standard
0.101183 standard
0.101938 standard
0.123287 standard
0.122849 standard
0.0811013 standard
0.168111 standard
0.0925831 standard
0.130678 standard
0.0938236 standard
0.246734 standard
0.246732 standard
1.0 standard
0.99916 standard
0.102785 standard
0.103536 standard
0.121354 standard
0.120821 standard
0.0818353 standard
0.168298 standard
0.0914081 standard
0.12743 standard
0.0978922 standard
0.246626 standard
0.246625 standard
1.0 standard
0.999259 standard
0.104621 standard
0.105358 standard
0.120739 standard
0.120166 standard
0.0823532 standard
0.168141 standard
0.0906042 standard
0.125935 standard
0.0998371 standard
0.254985 standard
1.0 standard
0.998648 standard
0.1062 standard
0.106887 standard
0.119198 standard
0.118585 standard
0.0825573 standard
0.167998 standard
0.0902622 standard
0.125118 standard
0.100724 standard
0.246393 standard
0.246392 standard
1.0 standard
0.999245 standard
0.106128 standard
0.106827 standard
0.120384 standard
0.119812 standard
0.0827823 standard
0.167921 standard
0.0899681 standard
0.123677 standard
0.101958 standard
0.254904 standard
1.0 standard
0.999118 standard
0.106632 standard
0.10735 standard
0.119375 standard
0.118763 standard
0.0831463 standard
0.16769 standard
0.0895332 standard
0.123373 standard
0.102994 standard
0.24947 standard
1.0 standard
0.997358 standard
0.107093 standard
0.107777 standard
0.1192 standard
0.11861 standard
0.0831933 standard
0.168455 standard
0.0892462 standard
0.123004 standard
0.103649 standard
0.252443 standard
1.0 standard
0.99693 standard
0.107957 standard
0.108634 standard
0.119543 standard
0.118953 standard
0.0832842 standard
0.168367 standard
0.0890341 standard
0.121642 standard
0.104543 standard
0.24609 standard
0.24609 standard
0.999563 standard
1.0 standard
0.111505 standard
0.11209 standard
0.120676 standard
0.120144 standard
0.0839752 standard
0.168326 standard
0.0884052 standard
0.119314 standard
0.10529 standard
0.249438 standard
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