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 entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

4-Methylcatechol

Simulation outputs:

InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01443
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
Note 1 None

Sample description:

Compound Type Concentration
4-methylcatechol 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 12 15 13 14
10 2.209 -14.9 -14.9 -0.441 -0.052 0
11 0 2.209 -14.9 -0.441 -0.052 0
12 0 0 2.209 -0.441 -0.052 0
15 0 0 0 6.782 1.945 0
13 0 0 0 0 6.675 7.969
14 0 0 0 0 0 6.824

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
2.20877 1.0 standard
6.66478 0.0926042 standard
6.66845 0.0965766 standard
6.68074 0.11376 standard
6.68441 0.118797 standard
6.78041 0.187732 standard
6.78366 0.181277 standard
6.81628 0.200871 standard
6.83224 0.162752 standard
2.20883 1.0 standard
6.50776 0.0253891 standard
6.54436 0.0270632 standard
6.77193 0.6123 standard
6.9719 0.039083 standard
2.20883 1.00001 standard
6.5697 0.036574 standard
6.59658 0.04182 standard
6.72685 0.26801 standard
6.78145 0.490586 standard
6.91499 0.0630771 standard
2.2088 1.00001 standard
6.59919 0.0462022 standard
6.62037 0.0543791 standard
6.6982 0.135921 standard
6.71866 0.215198 standard
6.78945 0.440588 standard
6.88845 0.0836797 standard
2.2088 1.00001 standard
6.60872 0.0500686 standard
6.62778 0.0592138 standard
6.69668 0.134731 standard
6.71541 0.200059 standard
6.79176 0.428526 standard
6.88002 0.0911222 standard
2.2088 1.00001 standard
6.61625 0.0537704 standard
6.63357 0.063667 standard
6.69541 0.133801 standard
6.71262 0.187603 standard
6.77782 0.258144 standard
6.79352 0.411309 standard
6.87348 0.0991471 standard
2.20882 1.0001 standard
6.64783 0.0748579 standard
6.65689 0.0842663 standard
6.68759 0.123189 standard
6.69665 0.141731 standard
6.77809 0.20019 standard
6.78615 0.182964 standard
6.80654 0.23682 standard
6.84632 0.135334 standard
2.20882 1.00022 standard
6.65746 0.0838274 standard
6.66358 0.0913756 standard
6.68399 0.118578 standard
6.69008 0.129157 standard
6.77932 0.192668 standard
6.78474 0.180154 standard
6.81176 0.215221 standard
6.83824 0.151332 standard
2.20879 1.00007 standard
6.66208 0.0891633 standard
6.66666 0.09541 standard
6.68197 0.115693 standard
6.68658 0.123094 standard
6.78 0.190205 standard
6.78407 0.181461 standard
6.81454 0.206962 standard
6.83442 0.158956 standard
2.20877 1.0 standard
6.66478 0.0926251 standard
6.66845 0.0964796 standard
6.68073 0.112852 standard
6.68442 0.118719 standard
6.78041 0.187598 standard
6.78365 0.180803 standard
6.81628 0.200852 standard
6.83224 0.162319 standard
2.20882 1.00084 standard
6.66654 0.095294 standard
6.66964 0.0985868 standard
6.67983 0.114172 standard
6.68289 0.117045 standard
6.78063 0.188377 standard
6.78346 0.184406 standard
6.81747 0.199524 standard
6.83076 0.167471 standard
2.20882 1.00125 standard
6.66781 0.0954358 standard
6.67045 0.0975601 standard
6.67917 0.110913 standard
6.68181 0.112667 standard
6.78088 0.184046 standard
6.78325 0.181572 standard
6.81836 0.193095 standard
6.82976 0.166535 standard
2.20882 1.00137 standard
6.6683 0.09683 standard
6.67075 0.099064 standard
6.6789 0.112069 standard
6.68136 0.11233 standard
6.78097 0.184265 standard
6.78314 0.182889 standard
6.81871 0.193442 standard
6.82937 0.168576 standard
2.2088 1.00046 standard
6.66871 0.0969058 standard
6.67101 0.0989804 standard
6.67866 0.111347 standard
6.68099 0.111504 standard
6.78098 0.184321 standard
6.78304 0.182114 standard
6.81905 0.192397 standard
6.82897 0.168669 standard
2.20882 1.00199 standard
6.66944 0.0990576 standard
6.67147 0.0997786 standard
6.6783 0.111239 standard
6.68033 0.111434 standard
6.78107 0.184488 standard
6.78293 0.182999 standard
6.81955 0.192023 standard
6.82838 0.171051 standard
2.2088 1.00047 standard
6.66973 0.0981395 standard
6.67167 0.0983638 standard
6.67811 0.11041 standard
6.68008 0.109431 standard
6.78119 0.180633 standard
6.78291 0.185205 standard
6.81975 0.189557 standard
6.82818 0.16969 standard
2.20879 1.00049 standard
6.67003 0.0995009 standard
6.67186 0.100443 standard
6.67796 0.111027 standard
6.6798 0.109868 standard
6.7812 0.184712 standard
6.78282 0.183096 standard
6.81995 0.190884 standard
6.82788 0.171948 standard
2.20882 1.00299 standard
6.67047 0.100027 standard
6.67217 0.100926 standard
6.6777 0.110177 standard
6.6794 0.108831 standard
6.78129 0.182829 standard
6.78282 0.183833 standard
6.82034 0.189466 standard
6.82758 0.173532 standard
2.2088 1.0013 standard
6.67119 0.101455 standard
6.67261 0.102311 standard
6.6773 0.10975 standard
6.67871 0.108943 standard
6.78142 0.187668 standard
6.78271 0.186021 standard
6.82084 0.188738 standard
6.82699 0.175072 standard
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