Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Benzo[b]thien-7-ylmethanol

Simulation outputs:

InChI=1S/C9H8OS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5,10H,6H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03955
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H8OS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5,10H,6H2
Note 1 17,18 very weak signals (saturated?)

Sample description:

Compound Type Concentration
Benzo[b]thien-7-ylmethanol 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 18
12 7.47 7.605 8.328 0 0 0 0
13 0 7.409 0 0 0 0 0
14 0 0 7.907 0 0 0 0
15 0 0 0 7.517 5.554 0 0
16 0 0 0 0 7.657 0 0
17 0 0 0 0 0 4.932 -14.0
18 0 0 0 0 0 0 4.932

Spectra

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

Help

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PPM Amplitude Peak Type
1.0 standard
0.202916 standard
0.304674 standard
0.154957 standard
0.228349 standard
0.111602 standard
0.24304 standard
0.274323 standard
0.273718 standard
0.242086 standard
0.259979 standard
0.245254 standard
1.0 standard
0.386635 standard
0.405193 standard
0.468418 standard
0.599647 standard
0.537995 standard
0.171264 standard
0.15941 standard
0.220763 standard
0.149519 standard
0.0836773 standard
0.021874 standard
1.0 standard
0.06188 standard
0.461925 standard
0.406737 standard
0.358422 standard
0.449008 standard
0.468938 standard
0.142855 standard
0.0793344 standard
0.187758 standard
0.141227 standard
0.117217 standard
0.103289 standard
0.0218432 standard
1.0 standard
0.0628121 standard
0.490191 standard
0.329248 standard
0.36186 standard
0.398099 standard
0.131936 standard
0.381957 standard
0.158734 standard
0.049611 standard
0.178304 standard
0.149129 standard
0.119831 standard
0.115655 standard
0.0198001 standard
1.0 standard
0.0640321 standard
0.499145 standard
0.331886 standard
0.403614 standard
0.384986 standard
0.366748 standard
0.166775 standard
0.0417612 standard
0.178202 standard
0.154997 standard
0.123902 standard
0.121182 standard
0.0184652 standard
1.0 standard
0.0666741 standard
0.506544 standard
0.417285 standard
0.377501 standard
0.355349 standard
0.17397 standard
0.0356596 standard
0.18025 standard
0.161724 standard
0.129439 standard
0.127999 standard
0.0169942 standard
1.0 standard
0.108579 standard
0.367291 standard
0.250613 standard
0.240982 standard
0.235441 standard
0.146032 standard
0.315823 standard
0.306322 standard
0.212292 standard
0.00872112 standard
0.241197 standard
0.201585 standard
0.00588725 standard
1.0 standard
0.151141 standard
0.346578 standard
0.187706 standard
0.236373 standard
0.12828 standard
0.241117 standard
0.292646 standard
0.289976 standard
0.226939 standard
0.258107 standard
0.229402 standard
1.0 standard
0.176232 standard
0.327667 standard
0.170153 standard
0.233744 standard
0.10836 standard
0.237897 standard
0.283083 standard
0.281692 standard
0.234707 standard
0.261397 standard
0.237876 standard
1.0 standard
0.192099 standard
0.315068 standard
0.160868 standard
0.23108 standard
0.109493 standard
0.24073 standard
0.277861 standard
0.276985 standard
0.239169 standard
0.261533 standard
0.242452 standard
1.0 standard
0.202915 standard
0.304675 standard
0.154958 standard
0.22835 standard
0.111602 standard
0.24304 standard
0.274324 standard
0.273718 standard
0.242086 standard
0.259979 standard
0.245254 standard
1.0 standard
0.210196 standard
0.29834 standard
0.152791 standard
0.22585 standard
0.11193 standard
0.245065 standard
0.272019 standard
0.271572 standard
0.244414 standard
0.256481 standard
0.249855 standard
1.0 standard
0.213003 standard
0.295321 standard
0.151074 standard
0.227528 standard
0.112852 standard
0.245773 standard
0.270984 standard
0.270594 standard
0.245222 standard
0.256244 standard
0.250053 standard
1.0 standard
0.215494 standard
0.293154 standard
0.149583 standard
0.229791 standard
0.113683 standard
0.246538 standard
0.270202 standard
0.269859 standard
0.246065 standard
0.255992 standard
0.250577 standard
1.0 standard
0.219603 standard
0.288256 standard
0.147143 standard
0.224968 standard
0.115167 standard
0.247774 standard
0.268849 standard
0.268576 standard
0.247413 standard
0.256091 standard
0.250912 standard
1.0 standard
0.221882 standard
0.286366 standard
0.147463 standard
0.221214 standard
0.115837 standard
0.248201 standard
0.268188 standard
0.268195 standard
0.248155 standard
0.25418 standard
0.25179 standard
1.0 standard
0.223419 standard
0.285406 standard
0.146535 standard
0.22618 standard
0.115237 standard
0.248666 standard
0.267666 standard
0.267444 standard
0.248381 standard
0.253643 standard
0.253642 standard
1.0 standard
0.230504 standard
0.278222 standard
0.142255 standard
0.221014 standard
0.118198 standard
0.250739 standard
0.265389 standard
0.265256 standard
0.250578 standard
0.253571 standard
0.2525 standard
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