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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Download simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

Saligenin

Simulation outputs:

InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01850
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2
Note 1 Qm results can't distinguish
Note 2 hsqc for connectivities
Note 3 12?13

Sample description:

Compound Type Concentration
saligenin Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

10 11 13 12 14 15
10 6.972 7.311 1.104 7.653 0 0
11 0 7.261 7.968 1.645 0 0
13 0 0 6.932 0 0 0
12 0 0 0 7.321 0 0
14 0 0 0 0 4.655 -12.4
15 0 0 0 0 0 4.655

Spectra

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

Help

To zoom into a region, draw a box around it.
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PPM Amplitude Peak Type
1.0 standard
0.134526 standard
0.144391 standard
0.147229 standard
0.16176 standard
0.0710709 standard
0.0659624 standard
0.142453 standard
0.131511 standard
0.0845374 standard
0.0778461 standard
0.072403 standard
0.0797544 standard
0.101777 standard
0.107485 standard
0.0602632 standard
0.0656161 standard
0.149695 standard
0.135508 standard
0.136655 standard
0.124957 standard
1.125e-06 standard
1.0 standard
0.03508 standard
0.037229 standard
0.0812 standard
0.0611193 standard
0.107863 standard
0.098446 standard
0.279992 standard
0.271312 standard
0.129628 standard
0.253292 standard
0.264754 standard
0.0885031 standard
0.075283 standard
0.070266 standard
0.0772724 standard
0.050456 standard
0.0293571 standard
0.029905 standard
1.125e-06 standard
1.0 standard
0.0505061 standard
0.0676873 standard
0.111181 standard
0.141292 standard
0.139783 standard
0.259679 standard
0.188858 standard
0.0908963 standard
0.0899131 standard
0.18187 standard
0.036847 standard
0.228992 standard
0.178451 standard
0.0977694 standard
0.070314 standard
0.056411 standard
1.0 standard
0.0774393 standard
0.0800061 standard
0.137698 standard
0.21392 standard
0.196256 standard
0.200164 standard
0.154005 standard
0.090076 standard
0.0858334 standard
0.150128 standard
0.0673587 standard
0.274116 standard
0.222412 standard
0.141586 standard
0.101687 standard
1.0 standard
0.105821 standard
0.15611 standard
0.28701 standard
0.143168 standard
0.090185 standard
0.0847738 standard
0.140234 standard
0.0568836 standard
0.281794 standard
0.156238 standard
1.0 standard
0.130524 standard
0.163133 standard
0.345378 standard
0.135013 standard
0.0882131 standard
0.0836926 standard
0.132451 standard
0.0502561 standard
0.259907 standard
0.09544 standard
0.042459 standard
0.183762 standard
1.0 standard
0.119385 standard
0.140706 standard
0.0718065 standard
0.062806 standard
0.138126 standard
0.194571 standard
0.170551 standard
0.123543 standard
0.102009 standard
0.0832441 standard
0.0773297 standard
0.0972884 standard
0.105696 standard
0.129377 standard
0.204414 standard
0.161049 standard
0.134213 standard
0.107066 standard
1.0 standard
0.127895 standard
0.142707 standard
0.185993 standard
0.21886 standard
0.151373 standard
0.129104 standard
0.0923615 standard
0.0807833 standard
0.0745738 standard
0.0871631 standard
0.101758 standard
0.114146 standard
0.0557612 standard
0.0656007 standard
0.15999 standard
0.132176 standard
0.135671 standard
0.117278 standard
1.0 standard
0.132216 standard
0.143799 standard
0.147115 standard
0.166737 standard
0.0741686 standard
0.0664027 standard
0.146159 standard
0.131739 standard
0.087838 standard
0.079463 standard
0.07309 standard
0.0823649 standard
0.0997836 standard
0.110845 standard
0.0581719 standard
0.0649638 standard
0.15332 standard
0.134435 standard
0.136315 standard
0.121966 standard
1.0 standard
0.134517 standard
0.144381 standard
0.147215 standard
0.161743 standard
0.0710663 standard
0.0659586 standard
0.142435 standard
0.131497 standard
0.0853702 standard
0.0788135 standard
0.0723978 standard
0.0797464 standard
0.101759 standard
0.107465 standard
0.0602612 standard
0.065613 standard
0.149684 standard
0.135501 standard
0.136649 standard
0.124954 standard
1.0 standard
0.136634 standard
0.145123 standard
0.149258 standard
0.160318 standard
0.0711945 standard
0.0670544 standard
0.138937 standard
0.134573 standard
0.083877 standard
0.0784965 standard
0.0715888 standard
0.077746 standard
0.103368 standard
0.107094 standard
0.0614796 standard
0.0659039 standard
0.147327 standard
0.135464 standard
0.136471 standard
0.126434 standard
1.0 standard
0.138579 standard
0.146009 standard
0.147727 standard
0.1571 standard
0.0717122 standard
0.0682033 standard
0.142989 standard
0.135491 standard
0.0819043 standard
0.0771749 standard
0.0711629 standard
0.0764703 standard
0.10308 standard
0.10548 standard
0.0992619 standard
0.0625125 standard
0.0662571 standard
0.145051 standard
0.136224 standard
0.137304 standard
0.128612 standard
1.0 standard
0.139025 standard
0.145984 standard
0.147644 standard
0.156212 standard
0.0717596 standard
0.0685225 standard
0.141464 standard
0.134627 standard
0.0813358 standard
0.0769371 standard
0.0711927 standard
0.0761435 standard
0.100034 standard
0.109267 standard
0.0626924 standard
0.0661718 standard
0.145021 standard
0.136235 standard
0.136879 standard
0.128646 standard
1.0 standard
0.140399 standard
0.14561 standard
0.147877 standard
0.155797 standard
0.0729507 standard
0.0699151 standard
0.136007 standard
0.136917 standard
0.0799168 standard
0.075828 standard
0.0708642 standard
0.0755136 standard
0.101976 standard
0.106983 standard
0.0637153 standard
0.0669846 standard
0.143204 standard
0.135137 standard
0.1384 standard
0.130594 standard
1.0 standard
0.141503 standard
0.14626 standard
0.144782 standard
0.152715 standard
0.0738756 standard
0.0718761 standard
0.141471 standard
0.131252 standard
0.0783829 standard
0.0739695 standard
0.0692335 standard
0.0741199 standard
0.103742 standard
0.106813 standard
0.0659408 standard
0.0680699 standard
0.14228 standard
0.135205 standard
0.138192 standard
0.132717 standard
1.0 standard
0.142658 standard
0.147132 standard
0.148921 standard
0.155164 standard
0.0754135 standard
0.0728823 standard
0.136384 standard
0.138728 standard
0.0777366 standard
0.0743095 standard
0.0685863 standard
0.0725077 standard
0.101705 standard
0.110356 standard
0.0662317 standard
0.0689963 standard
0.142063 standard
0.135436 standard
0.138228 standard
0.133013 standard
1.0 standard
0.144923 standard
0.147729 standard
0.147581 standard
0.1522 standard
0.0737375 standard
0.0727113 standard
0.141104 standard
0.137127 standard
0.0775118 standard
0.0757094 standard
0.0700635 standard
0.072183 standard
0.105664 standard
0.104088 standard
0.0977425 standard
0.0667166 standard
0.0677157 standard
0.140038 standard
0.135315 standard
0.136464 standard
0.132994 standard
1.0 standard
0.145183 standard
0.147776 standard
0.147656 standard
0.151777 standard
0.0728585 standard
0.0719408 standard
0.135489 standard
0.13229 standard
0.077267 standard
0.0756075 standard
0.0690141 standard
0.0710483 standard
0.108255 standard
0.103775 standard
0.0671701 standard
0.0680636 standard
0.138782 standard
0.136772 standard
0.13835 standard
0.135161 standard
1.0 standard
0.145118 standard
0.146482 standard
0.144746 standard
0.146885 standard
0.0763535 standard
0.0755874 standard
0.141799 standard
0.132637 standard
0.0744102 standard
0.07296 standard
0.0679862 standard
0.0697122 standard
0.103271 standard
0.103606 standard
0.0693215 standard
0.070047 standard
0.138935 standard
0.136855 standard
0.137112 standard
0.135423 standard
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