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)

1-Benzothiophen-3-ylmethanol

Simulation outputs:

InChI=1S/C9H8OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,10H,5H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.04389
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H8OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,10H,5H2
Note 1 None

Sample description:

Compound Type Concentration
1-Benzothiophen-3-ylmethanol Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
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Spin System Matrix

12 13 14 15 16 17 18
12 7.467 8.324 8.528 0 0 0 0
13 0 7.505 0 8.528 0 0 0
14 0 0 8.014 0.5 0 0 0
15 0 0 0 7.932 0 0 0
16 0 0 0 0 4.909 -14.0 0
17 0 0 0 0 0 4.909 0
18 0 0 0 0 0 0 7.597

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
0.0900815 standard
0.234133 standard
0.180923 standard
0.175504 standard
0.238069 standard
0.0953976 standard
0.500312 standard
0.236013 standard
0.230102 standard
0.243694 standard
0.22698 standard
1.0 standard
0.0291531 standard
0.168438 standard
0.17522 standard
0.74899 standard
0.180734 standard
0.241602 standard
0.301074 standard
0.210284 standard
0.158335 standard
0.106651 standard
1.0 standard
0.0288981 standard
0.0273331 standard
0.211651 standard
0.183823 standard
0.178506 standard
0.218895 standard
0.40829 standard
0.558262 standard
0.0399061 standard
0.0513901 standard
0.21653 standard
0.250988 standard
0.206446 standard
0.191673 standard
0.106833 standard
0.123796 standard
0.0198031 standard
1.0 standard
0.030344 standard
0.232018 standard
0.185066 standard
0.204882 standard
0.352107 standard
0.549143 standard
0.025232 standard
0.039894 standard
0.201325 standard
0.252705 standard
0.222531 standard
0.133093 standard
0.0201951 standard
1.0 standard
0.031263 standard
0.239146 standard
0.191549 standard
0.205236 standard
0.339554 standard
0.543735 standard
0.021368 standard
0.03674 standard
0.195808 standard
0.139629 standard
0.249699 standard
0.137 standard
0.135664 standard
0.0200733 standard
0.0105731 standard
1.0 standard
0.0323225 standard
0.247593 standard
0.201851 standard
0.210235 standard
0.332258 standard
0.554086 standard
0.0184331 standard
0.0347205 standard
0.189508 standard
0.140465 standard
0.27196 standard
0.138258 standard
0.138142 standard
0.0203022 standard
0.00979812 standard
1.0 standard
0.0463215 standard
0.199659 standard
0.163012 standard
0.286086 standard
0.185356 standard
0.228127 standard
0.0644108 standard
0.502951 standard
0.00687204 standard
0.0232111 standard
0.194089 standard
0.0924609 standard
0.150283 standard
0.175402 standard
0.0868581 standard
0.167003 standard
0.0176871 standard
0.005016 standard
1.0 standard
0.0613283 standard
0.204603 standard
0.305947 standard
0.220187 standard
0.0734878 standard
0.501177 standard
0.0129041 standard
0.207262 standard
0.180246 standard
0.0178311 standard
0.202901 standard
0.187243 standard
0.010702 standard
1.0 standard
0.0735282 standard
0.212368 standard
0.270648 standard
0.223419 standard
0.0830495 standard
0.50063 standard
0.006541 standard
0.219903 standard
0.213781 standard
0.00719025 standard
0.00727656 standard
0.234322 standard
0.204779 standard
0.00568802 standard
1.0 standard
0.081833 standard
0.225309 standard
0.190469 standard
0.18308 standard
0.230919 standard
0.0902045 standard
0.500394 standard
0.230356 standard
0.227189 standard
0.244505 standard
0.216502 standard
1.0 standard
0.0900805 standard
0.234133 standard
0.180925 standard
0.175505 standard
0.238069 standard
0.0953977 standard
0.500313 standard
0.236014 standard
0.230102 standard
0.243695 standard
0.226981 standard
1.0 standard
0.094875 standard
0.239797 standard
0.17328 standard
0.170407 standard
0.240171 standard
0.099385 standard
0.500253 standard
0.237918 standard
0.232409 standard
0.243536 standard
0.231453 standard
1.0 standard
0.0966687 standard
0.241583 standard
0.170926 standard
0.168008 standard
0.24294 standard
0.0994588 standard
0.500243 standard
0.236826 standard
0.237164 standard
0.2417 standard
0.231922 standard
1.0 standard
0.0992955 standard
0.242761 standard
0.166125 standard
0.165868 standard
0.243892 standard
0.100841 standard
0.50019 standard
0.239881 standard
0.235975 standard
0.240256 standard
0.236217 standard
1.0 standard
0.102498 standard
0.245578 standard
0.163087 standard
0.160802 standard
0.244831 standard
0.103804 standard
0.50015 standard
0.240816 standard
0.235783 standard
0.238469 standard
0.238444 standard
1.0 standard
0.103601 standard
0.246076 standard
0.161014 standard
0.158673 standard
0.246784 standard
0.104954 standard
0.500134 standard
0.236867 standard
0.237408 standard
0.239964 standard
0.234647 standard
1.0 standard
0.104746 standard
0.246809 standard
0.159137 standard
0.159259 standard
0.24449 standard
0.106192 standard
0.500109 standard
0.236969 standard
0.239357 standard
0.240515 standard
0.235985 standard
1.0 standard
0.109987 standard
0.248198 standard
0.151196 standard
0.151208 standard
0.248216 standard
0.110012 standard
0.500057 standard
0.237872 standard
0.240974 standard
0.237905 standard
0.237202 standard
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