Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

3-Methylsalicylaldehyde

Simulation outputs:

InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01530
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3
Note 1 15?16

Sample description:

Compound Type Concentration
3-Methylsalicylaldehyde Solute 100mM
CDCl3 Solvent 100%
TMS Reference 0.05mM
Show/Hide Spin System Matrix

Spin System Matrix

11 12 13 15 14 16 17
11 2.275 -14.9 -14.9 0.614 0 0 0
12 0 2.275 -14.9 0.614 0 0 0
13 0 0 2.275 0.614 0 0 0
15 0 0 0 7.395 7.531 1.394 0
14 0 0 0 0 6.931 7.531 0
16 0 0 0 0 0 7.403 0.532
17 0 0 0 0 0 0 9.879

Spectra

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

Help

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PPM Amplitude Peak Type
1.00001 standard
0.10847 standard
0.222464 standard
0.117829 standard
0.118709 standard
0.116472 standard
0.146295 standard
0.0900191 standard
0.114325 standard
0.134404 standard
0.352352 standard
1.125e-06 standard
1.0 standard
0.0469503 standard
0.0559491 standard
0.0847583 standard
0.199091 standard
0.356438 standard
0.111994 standard
0.0926071 standard
0.349088 standard
1.0 standard
0.0610005 standard
0.0832452 standard
0.0971142 standard
0.169343 standard
0.336582 standard
0.15102 standard
0.348898 standard
1.00001 standard
0.0693031 standard
0.0995576 standard
0.107772 standard
0.151332 standard
0.32329 standard
0.195462 standard
0.348241 standard
1.00001 standard
0.0729231 standard
0.106467 standard
0.112459 standard
0.145856 standard
0.317831 standard
0.2138 standard
0.348066 standard
1.00001 standard
0.0757279 standard
0.112275 standard
0.117191 standard
0.141662 standard
0.313707 standard
0.225214 standard
0.348586 standard
1.0 standard
0.091962 standard
0.17864 standard
0.126231 standard
0.258904 standard
0.237944 standard
0.35167 standard
1.0 standard
0.100097 standard
0.208894 standard
0.123347 standard
0.19985 standard
0.187086 standard
0.355161 standard
1.0001 standard
0.104688 standard
0.219592 standard
0.12202 standard
0.133523 standard
0.165244 standard
0.118716 standard
0.120528 standard
0.146484 standard
0.359661 standard
1.0 standard
0.99988 standard
0.108603 standard
0.221937 standard
0.117819 standard
0.119086 standard
0.116662 standard
0.146759 standard
0.0901228 standard
0.114037 standard
0.134749 standard
0.352853 standard
0.999952 standard
1.00001 standard
0.111067 standard
0.225649 standard
0.116574 standard
0.114609 standard
0.142348 standard
0.0978691 standard
0.114763 standard
0.13199 standard
0.08745 standard
0.356611 standard
1.00002 standard
0.11251 standard
0.226448 standard
0.115452 standard
0.111516 standard
0.137009 standard
0.126715 standard
0.111234 standard
0.116492 standard
0.124866 standard
0.0906422 standard
0.355226 standard
1.00008 standard
1.00007 standard
0.112762 standard
0.225274 standard
0.114876 standard
0.109136 standard
0.137107 standard
0.146261 standard
0.120703 standard
0.124441 standard
0.0908166 standard
0.355037 standard
1.00025 standard
0.999761 standard
0.116693 standard
0.231675 standard
0.118041 standard
0.112252 standard
0.148548 standard
0.163614 standard
0.130079 standard
0.129943 standard
0.0933331 standard
0.362265 standard
1.00014 standard
1.00007 standard
0.116552 standard
0.229485 standard
0.11664 standard
0.112211 standard
0.176377 standard
0.184453 standard
0.126406 standard
0.0961671 standard
0.358258 standard
1.0 standard
0.110616 standard
0.220769 standard
0.111106 standard
0.104111 standard
0.185773 standard
0.19001 standard
0.120091 standard
0.092501 standard
0.333473 standard
1.0008 standard
1.0008 standard
0.113744 standard
0.226592 standard
0.113557 standard
0.106938 standard
0.201206 standard
0.195461 standard
0.116094 standard
0.0928773 standard
0.361174 standard
1.00291 standard
1.00294 standard
0.11933 standard
0.236794 standard
0.118813 standard
0.111497 standard
0.227076 standard
0.126949 standard
0.0986605 standard
0.363975 standard
1.00251 standard
1.00261 standard
0.118394 standard
0.234823 standard
0.118301 standard
0.109292 standard
0.196378 standard
0.113473 standard
0.120456 standard
0.0995357 standard
0.369014 standard
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