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)

5-Phenylpentanoic acid

Simulation outputs:

InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13) Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01954
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
Note 1 Oscar Li

Sample description:

Compound Type Concentration
5-Phenylpentanoic acid solute 100mM
D2O solvent 100.0%
DSS reference 0.01mg/mL
sodium phosphate buffer 50mM
sodium azide cytocide 500uM
Show/Hide Spin System Matrix

Spin System Matrix

14 15 16 17 18 19 20 21 22 23 24 25 26
14 7.246 7.346 7.726 0 0 0 0 0 0 0 0 0 0
15 0 7.355 1.335 0 0 0 0 7.725 0 0 0 0 0
16 0 0 7.354 0 0 0 0 0 7.74 0 0 0 0
17 0 0 0 1.621 -10.428 9.556 5.085 0 0 7.461 6.716 0 0
18 0 0 0 0 1.587 5.218 9.424 0 0 7.314 7.468 0 0
19 0 0 0 0 0 1.573 -15.084 0 0 0 0 7.293 7.128
20 0 0 0 0 0 0 1.595 0 0 0 0 7.295 7.214
21 0 0 0 0 0 0 0 7.302 1.452 0 0 0 0
22 0 0 0 0 0 0 0 0 7.3 0 0 0 0
23 0 0 0 0 0 0 0 0 0 2.643 -12.682 0 0
24 0 0 0 0 0 0 0 0 0 0 2.643 0 0
25 0 0 0 0 0 0 0 0 0 0 0 2.199 -12.4
26 0 0 0 0 0 0 0 0 0 0 0 0 2.199

Spectra

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

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PPM Amplitude Peak Type
0.00435712 standard
0.0126471 standard
0.042105 standard
0.105467 standard
0.104149 standard
0.332247 standard
0.341965 standard
0.672636 standard
0.530428 standard
0.636816 standard
0.384554 standard
0.154563 standard
0.153433 standard
0.112142 standard
0.0618846 standard
0.0159308 standard
0.320186 standard
0.298873 standard
0.750964 standard
0.270459 standard
0.343942 standard
0.0103881 standard
0.338183 standard
0.714323 standard
0.305446 standard
0.311048 standard
0.197716 standard
0.435464 standard
0.337692 standard
0.587472 standard
1.0 standard
0.631464 standard
0.766983 standard
0.283659 standard
0.252841 standard
0.211417 standard
0.17979 standard
0.0518421 standard
0.0416951 standard
0.0940281 standard
0.163272 standard
0.0643963 standard
0.093795 standard
0.153925 standard
1.0 standard
0.313684 standard
0.232703 standard
0.168716 standard
0.0345201 standard
0.0197341 standard
0.0120561 standard
0.0879471 standard
0.0879031 standard
0.178191 standard
0.0712961 standard
0.0907411 standard
0.172612 standard
0.0576841 standard
0.00978413 standard
1.0 standard
0.22853 standard
0.364186 standard
0.253208 standard
0.178126 standard
0.0340011 standard
0.00553213 standard
0.00956513 standard
0.0958221 standard
0.211811 standard
0.0883692 standard
0.00849513 standard
0.00791312 standard
0.100196 standard
0.198909 standard
0.0718721 standard
0.0156381 standard
0.0212761 standard
1.00001 standard
0.0193371 standard
0.016348 standard
0.247669 standard
0.383646 standard
0.266843 standard
0.181991 standard
0.035103 standard
0.00446313 standard
0.00899312 standard
0.227504 standard
0.0965094 standard
0.00698112 standard
0.00713612 standard
0.105516 standard
0.211732 standard
0.079455 standard
0.0182771 standard
0.0251881 standard
0.0583701 standard
1.0 standard
0.0224941 standard
0.0205521 standard
0.265587 standard
0.397849 standard
0.281845 standard
0.184179 standard
0.035964 standard
0.00886713 standard
0.241652 standard
0.103359 standard
0.00639812 standard
0.00682212 standard
0.109884 standard
0.223181 standard
0.086235 standard
0.0209023 standard
0.0283761 standard
0.0664871 standard
1.0 standard
0.0260181 standard
0.0245241 standard
0.617195 standard
0.537034 standard
0.481996 standard
0.204595 standard
0.0224353 standard
0.00498013 standard
0.011409 standard
0.180873 standard
0.471417 standard
0.203008 standard
0.187139 standard
0.19969 standard
0.427012 standard
0.181396 standard
0.0772041 standard
0.225175 standard
0.469471 standard
1.0 standard
0.814744 standard
0.320377 standard
0.314419 standard
0.100325 standard
0.060868 standard
0.0640011 standard
0.25122 standard
0.344863 standard
0.67556 standard
0.683589 standard
0.557369 standard
0.572381 standard
0.0875162 standard
0.0332793 standard
0.00793612 standard
0.241134 standard
0.299506 standard
0.567422 standard
0.242025 standard
0.248858 standard
0.0121042 standard
0.0138845 standard
0.23915 standard
0.237831 standard
0.521048 standard
0.23409 standard
0.131844 standard
0.319369 standard
0.320343 standard
0.421075 standard
1.0001 standard
0.646936 standard
0.529848 standard
0.17564 standard
0.00902302 standard
0.0331567 standard
0.0850126 standard
0.304553 standard
0.639502 standard
0.656186 standard
0.548878 standard
0.369412 standard
0.139509 standard
0.0999558 standard
0.0483808 standard
0.0126861 standard
0.273066 standard
0.655302 standard
0.262593 standard
0.294177 standard
0.0106556 standard
0.0155154 standard
0.289191 standard
0.609566 standard
0.276131 standard
0.169556 standard
0.381933 standard
0.326796 standard
0.515118 standard
1.00014 standard
0.630129 standard
0.665264 standard
0.232234 standard
0.00435722 standard
0.0126615 standard
0.0421511 standard
0.105935 standard
0.104428 standard
0.331544 standard
0.341782 standard
0.672264 standard
0.530253 standard
0.636797 standard
0.384366 standard
0.154577 standard
0.153995 standard
0.112085 standard
0.0618866 standard
0.016005 standard
0.320247 standard
0.298831 standard
0.751235 standard
0.270388 standard
0.343961 standard
0.01041 standard
0.338219 standard
0.714438 standard
0.305133 standard
0.311998 standard
0.197768 standard
0.435542 standard
0.336605 standard
0.587576 standard
1.0 standard
0.63161 standard
0.767227 standard
0.282415 standard
0.00497628 standard
0.0147364 standard
0.013661 standard
0.0567183 standard
0.126381 standard
0.143952 standard
0.37769 standard
0.380508 standard
0.598726 standard
0.481866 standard
0.501006 standard
0.3024 standard
0.182789 standard
0.127986 standard
0.0713248 standard
0.0205863 standard
0.00471137 standard
0.351095 standard
0.324751 standard
0.765541 standard
0.395263 standard
0.022869 standard
0.0242408 standard
0.383507 standard
0.746437 standard
0.30136 standard
0.346879 standard
0.222361 standard
0.483873 standard
0.346101 standard
0.640435 standard
1.0 standard
0.641397 standard
0.855097 standard
0.331503 standard
0.0057104 standard
0.016875 standard
0.0169132 standard
0.0657323 standard
0.167547 standard
0.439859 standard
0.605075 standard
0.488239 standard
0.423023 standard
0.426731 standard
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0.215154 standard
0.257133 standard
0.182971 standard
0.146549 standard
0.0800117 standard
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0.00514708 standard
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0.319887 standard
0.780135 standard
0.437405 standard
0.021384 standard
0.010252 standard
0.0237089 standard
0.424174 standard
0.765442 standard
0.287383 standard
0.309215 standard
0.388296 standard
0.041959 standard
0.247541 standard
0.533257 standard
0.360523 standard
0.686968 standard
1.00042 standard
0.657001 standard
0.923543 standard
0.367842 standard
0.00610084 standard
0.0178151 standard
0.018975 standard
0.0730331 standard
0.0896653 standard
0.18207 standard
0.463106 standard
0.470272 standard
0.637662 standard
0.455855 standard
0.423593 standard
0.435282 standard
0.28294 standard
0.334768 standard
0.25429 standard
0.185079 standard
0.155433 standard
0.0836014 standard
0.025837 standard
0.005329 standard
0.407277 standard
0.33409 standard
0.799043 standard
0.452655 standard
0.0324415 standard
0.0238283 standard
0.442727 standard
0.784486 standard
0.406951 standard
0.258687 standard
0.556656 standard
0.369872 standard
0.703993 standard
1.00019 standard
0.665408 standard
0.968242 standard
0.38937 standard
0.00651075 standard
0.0187987 standard
0.0212255 standard
0.0463216 standard
0.0796149 standard
0.0946176 standard
0.189676 standard
0.468557 standard
0.467933 standard
0.670526 standard
0.423771 standard
0.462117 standard
0.26896 standard
0.331473 standard
0.260568 standard
0.177763 standard
0.164869 standard
0.0796021 standard
0.0881882 standard
0.0271435 standard
0.00557237 standard
0.423225 standard
0.357023 standard
0.816459 standard
0.467653 standard
0.0318362 standard
0.459707 standard
0.290827 standard
0.806761 standard
0.4244 standard
0.272626 standard
0.576343 standard
0.377357 standard
0.713638 standard
1.00021 standard
0.675825 standard
0.999225 standard
0.411314 standard
0.00682807 standard
0.0237254 standard
0.0851391 standard
0.0952997 standard
0.16862 standard
0.165731 standard
0.450488 standard
0.629867 standard
0.418212 standard
0.266326 standard
0.251165 standard
0.140469 standard
0.226939 standard
0.162255 standard
0.171963 standard
0.146081 standard
0.177118 standard
0.0927576 standard
0.0273652 standard
0.00569016 standard
0.418593 standard
0.796275 standard
0.470771 standard
0.0297802 standard
0.465871 standard
0.785679 standard
0.42408 standard
0.274051 standard
0.57634 standard
0.367579 standard
0.686232 standard
0.919185 standard
0.654508 standard
1.00044 standard
0.41979 standard
0.00703435 standard
0.0257068 standard
0.0874153 standard
0.0939766 standard
0.165064 standard
0.454109 standard
0.625212 standard
0.35003 standard
0.364485 standard
0.274384 standard
0.202904 standard
0.148167 standard
0.203696 standard
0.15211 standard
0.175961 standard
0.143291 standard
0.181352 standard
0.0951993 standard
0.0273369 standard
0.00581714 standard
0.424756 standard
0.800131 standard
0.470215 standard
0.0293723 standard
0.4741 standard
0.786206 standard
0.295706 standard
0.426165 standard
0.275129 standard
0.576434 standard
0.363611 standard
0.671308 standard
0.883309 standard
0.645691 standard
1.00039 standard
0.419054 standard
0.00716783 standard
0.0280976 standard
0.0881667 standard
0.0930736 standard
0.1617 standard
0.446417 standard
0.614203 standard
0.348898 standard
0.327923 standard
0.263803 standard
0.160653 standard
0.161616 standard
0.165577 standard
0.179213 standard
0.14714 standard
0.170244 standard
0.141203 standard
0.184089 standard
0.0971347 standard
0.0272999 standard
0.00590737 standard
0.423971 standard
0.808471 standard
0.466215 standard
0.0285461 standard
0.471528 standard
0.794775 standard
0.426688 standard
0.275809 standard
0.573477 standard
0.358009 standard
0.64756 standard
0.844512 standard
0.633384 standard
1.0001 standard
0.425048 standard
0.00764168 standard
0.0330393 standard
0.09392 standard
0.092689 standard
0.162947 standard
0.393818 standard
0.502757 standard
0.510575 standard
0.362728 standard
0.282453 standard
0.249965 standard
0.146117 standard
0.154529 standard
0.108318 standard
0.175404 standard
0.173563 standard
0.141964 standard
0.169657 standard
0.140905 standard
0.189384 standard
0.128987 standard
0.100473 standard
0.0430802 standard
0.0261161 standard
0.00632637 standard
0.431099 standard
0.815445 standard
0.46672 standard
0.0278933 standard
0.0244661 standard
0.479626 standard
0.812074 standard
0.426945 standard
0.278993 standard
0.579836 standard
0.351895 standard
0.615826 standard
0.783158 standard
0.624534 standard
1.00003 standard
0.435903 standard
0.00825593 standard
0.02219 standard
0.0356475 standard
0.0218448 standard
0.0911342 standard
0.100452 standard
0.0933615 standard
0.172777 standard
0.300251 standard
0.292417 standard
0.413661 standard
0.385238 standard
0.403589 standard
0.353229 standard
0.308882 standard
0.264561 standard
0.250342 standard
0.119064 standard
0.112883 standard
0.0985242 standard
0.0751913 standard
0.116584 standard
0.177106 standard
0.130748 standard
0.170258 standard
0.134957 standard
0.190467 standard
0.140622 standard
0.105647 standard
0.0412374 standard
0.0265205 standard
0.0266695 standard
0.00736078 standard
0.445564 standard
0.85895 standard
0.468501 standard
0.0267702 standard
0.0238294 standard
0.493739 standard
0.844376 standard
0.43258 standard
0.283656 standard
0.583462 standard
0.346962 standard
0.542283 standard
0.557882 standard
0.688633 standard
0.6718 standard
0.604832 standard
1.00048 standard
0.453183 standard
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