Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

ALATIS cross link

Gateway cross link

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)

Tropic-acid

Simulation outputs:

InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01356
Temperature 298 K
pH 7.4
InChI InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
Note 1 None

Sample description:

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

Spin System Matrix

13 14 16 17 15 20 18 19
13 7.323 8.218 0 0 8.218 0 0 0
14 0 7.39 8.218 0 0 0 0 0
16 0 0 7.343 2.0 0 0 0 0
17 0 0 0 7.343 8.218 0 0 0
15 0 0 0 0 7.39 0 0 0
20 0 0 0 0 0 3.676 8.165 6.927
18 0 0 0 0 0 0 3.85 -10.979
19 0 0 0 0 0 0 0 4.057

Spectra

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

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PPM Amplitude Peak Type
0.213719 standard
0.345715 standard
0.271001 standard
0.235432 standard
0.222681 standard
0.300768 standard
0.241444 standard
0.270975 standard
0.265538 standard
0.235787 standard
0.207905 standard
0.147414 standard
0.337279 standard
0.68214 standard
1.00015 standard
0.571758 standard
0.549772 standard
0.198713 standard
1.125e-06 standard
0.0171871 standard
0.0386421 standard
0.109852 standard
0.243942 standard
0.114076 standard
0.0496131 standard
1.0 standard
1.125e-06 standard
0.0253911 standard
0.065302 standard
0.111549 standard
0.132757 standard
0.153439 standard
0.162125 standard
0.0684121 standard
0.038261 standard
0.0119921 standard
1.0 standard
0.0331225 standard
0.0877571 standard
0.197745 standard
0.136887 standard
0.0966286 standard
0.122872 standard
0.0798252 standard
0.0454472 standard
0.0221563 standard
0.00735213 standard
1.00001 standard
0.00730213 standard
0.0369511 standard
0.096296 standard
0.176023 standard
0.13473 standard
0.0877915 standard
0.12146 standard
0.0843586 standard
0.0493232 standard
0.026958 standard
0.00811213 standard
1.0 standard
0.00800013 standard
0.040922 standard
0.103787 standard
0.141545 standard
0.103151 standard
0.134516 standard
0.086317 standard
0.122283 standard
0.088782 standard
0.053415 standard
0.031649 standard
0.00890312 standard
1.0 standard
0.0103341 standard
0.103661 standard
0.206915 standard
0.189855 standard
0.139206 standard
0.0932372 standard
0.20832 standard
0.146151 standard
0.188101 standard
0.16508 standard
0.121597 standard
0.0953864 standard
0.0364766 standard
0.0359972 standard
0.0400822 standard
0.247049 standard
1.00001 standard
0.816387 standard
0.240674 standard
0.0521759 standard
0.164603 standard
0.294958 standard
0.244489 standard
0.196382 standard
0.16177 standard
0.272643 standard
0.204297 standard
0.24419 standard
0.229694 standard
0.185799 standard
0.156693 standard
0.081521 standard
0.359328 standard
1.0 standard
0.665533 standard
0.303909 standard
0.109534 standard
0.195254 standard
0.32956 standard
0.26203 standard
0.221007 standard
0.199387 standard
0.290826 standard
0.228335 standard
0.261949 standard
0.252896 standard
0.217285 standard
0.188195 standard
0.119145 standard
0.293501 standard
0.492637 standard
0.447696 standard
1.00001 standard
0.590732 standard
0.438291 standard
0.441916 standard
0.162214 standard
0.213227 standard
0.344868 standard
0.27036 standard
0.234885 standard
0.222158 standard
0.300048 standard
0.240881 standard
0.270425 standard
0.264984 standard
0.235254 standard
0.207433 standard
0.147083 standard
0.336477 standard
0.680467 standard
1.00017 standard
0.57026 standard
0.54846 standard
0.198254 standard
0.229901 standard
0.361829 standard
0.280834 standard
0.248704 standard
0.2416 standard
0.311213 standard
0.254206 standard
0.280613 standard
0.278193 standard
0.247446 standard
0.224638 standard
0.170465 standard
0.379345 standard
0.902581 standard
1.0 standard
0.574323 standard
0.630793 standard
0.23234 standard
0.246594 standard
0.38063 standard
0.282827 standard
0.258439 standard
0.255951 standard
0.318435 standard
0.263168 standard
0.282418 standard
0.292071 standard
0.259433 standard
0.241427 standard
0.188244 standard
0.416304 standard
0.538084 standard
0.684316 standard
1.00002 standard
0.563162 standard
0.689313 standard
0.258125 standard
0.251728 standard
0.384975 standard
0.286384 standard
0.26285 standard
0.26277 standard
0.322229 standard
0.26746 standard
0.285936 standard
0.296109 standard
0.265019 standard
0.246897 standard
0.194901 standard
0.430918 standard
0.448052 standard
0.675579 standard
1.00002 standard
0.561863 standard
0.714521 standard
0.269804 standard
0.256002 standard
0.389075 standard
0.288998 standard
0.266386 standard
0.26914 standard
0.325486 standard
0.270685 standard
0.288477 standard
0.298845 standard
0.2692 standard
0.251299 standard
0.201889 standard
0.439404 standard
0.411128 standard
0.685235 standard
1.00022 standard
0.561863 standard
0.72721 standard
0.284395 standard
0.263667 standard
0.399344 standard
0.292223 standard
0.272728 standard
0.276888 standard
0.328708 standard
0.27669 standard
0.291766 standard
0.304291 standard
0.276001 standard
0.259017 standard
0.214704 standard
0.46656 standard
0.381106 standard
0.709115 standard
1.00103 standard
0.551742 standard
0.764113 standard
0.304158 standard
0.266818 standard
0.404602 standard
0.293258 standard
0.274161 standard
0.280314 standard
0.329673 standard
0.278091 standard
0.292485 standard
0.304966 standard
0.277945 standard
0.262432 standard
0.218403 standard
0.47331 standard
0.373891 standard
0.70693 standard
1.00109 standard
0.55604 standard
0.779274 standard
0.312422 standard
0.270991 standard
0.40263 standard
0.29626 standard
0.277996 standard
0.286478 standard
0.333801 standard
0.281633 standard
0.295532 standard
0.309524 standard
0.282314 standard
0.266726 standard
0.223734 standard
0.493512 standard
0.370254 standard
0.726006 standard
1.00047 standard
0.548669 standard
0.789241 standard
0.318658 standard
0.276858 standard
0.420951 standard
0.299966 standard
0.282634 standard
0.292014 standard
0.336085 standard
0.286009 standard
0.299079 standard
0.313617 standard
0.288559 standard
0.27262 standard
0.229554 standard
0.504811 standard
0.364369 standard
0.735898 standard
1.00014 standard
0.552243 standard
0.808842 standard
0.335626 standard
0.284937 standard
0.409313 standard
0.417428 standard
0.304901 standard
0.289423 standard
0.302302 standard
0.340567 standard
0.292365 standard
0.303938 standard
0.319169 standard
0.297331 standard
0.280785 standard
0.244218 standard
0.525142 standard
0.353277 standard
0.784046 standard
1.00026 standard
0.550161 standard
0.841387 standard
0.357171 standard
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