Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

[2-(2-Furyl)phenyl]methanol

Simulation outputs:

InChI=1S/C11H10O2/c12-8-9-4-1-2-5-10(9)11-6-3-7-13-11/h1-7,12H,8H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.17365
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H10O2/c12-8-9-4-1-2-5-10(9)11-6-3-7-13-11/h1-7,12H,8H2
Note 1 21,22 missing (saturated?)

Sample description:

Compound Type Concentration
[2-(2-Furyl)phenyl]methanol Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
Show/Hide Spin System Matrix

Spin System Matrix

14 15 16 17 18 19 20 21 22
14 7.457 7.0 0 8.196 0.78 0 0 0 0
15 0 7.429 0 0.78 8.196 0 0 0 0
16 0 0 7.667 0 0 3.136 1.885 0 0
17 0 0 0 7.741 0 0 0 0 0
18 0 0 0 0 7.545 0 0 0 0
19 0 0 0 0 0 6.756 0.937 0 0
20 0 0 0 0 0 0 6.631 0 0
21 0 0 0 0 0 0 0 4.731 11.2
22 0 0 0 0 0 0 0 0 4.741

Spectra

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

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PPM Amplitude Peak Type
0.0568862 standard
1.00015 standard
1.00015 standard
0.0568862 standard
0.454069 standard
0.45407 standard
0.363958 standard
0.363948 standard
0.103405 standard
0.27358 standard
0.265564 standard
0.237995 standard
0.282922 standard
0.125832 standard
0.00751324 standard
0.33928 standard
0.2755 standard
0.271128 standard
0.343516 standard
0.344434 standard
0.274523 standard
0.326283 standard
0.29834 standard
1.0 standard
0.320914 standard
0.281555 standard
0.266451 standard
0.068009 standard
0.853145 standard
0.435352 standard
0.451626 standard
0.0674781 standard
1.00001 standard
0.299486 standard
0.237306 standard
0.250306 standard
0.095049 standard
0.310165 standard
0.697466 standard
0.272203 standard
0.408866 standard
0.123505 standard
0.084656 standard
1.00002 standard
0.294457 standard
0.231552 standard
0.243309 standard
0.119561 standard
0.271623 standard
0.479608 standard
0.442335 standard
0.132832 standard
0.249387 standard
0.292147 standard
0.290407 standard
0.356911 standard
0.127325 standard
0.090836 standard
0.0985872 standard
1.0 standard
0.294087 standard
0.230515 standard
0.241959 standard
0.0249971 standard
0.129887 standard
0.262297 standard
0.430984 standard
0.386173 standard
0.127799 standard
0.0648852 standard
0.223465 standard
0.275178 standard
0.274318 standard
0.339803 standard
0.128182 standard
0.089981 standard
0.103897 standard
1.0 standard
0.292978 standard
0.23043 standard
0.239893 standard
0.026029 standard
0.139783 standard
0.260581 standard
0.391612 standard
0.342069 standard
0.124427 standard
0.063728 standard
0.0867813 standard
0.207555 standard
0.266926 standard
0.282395 standard
0.126994 standard
0.0906911 standard
0.109042 standard
1.00009 standard
0.293531 standard
0.233453 standard
0.236007 standard
0.0346896 standard
0.196624 standard
0.311976 standard
0.270599 standard
0.209705 standard
0.0791621 standard
0.0649443 standard
0.215241 standard
0.101011 standard
0.0838655 standard
0.0861449 standard
0.105123 standard
0.177766 standard
0.224131 standard
0.224662 standard
0.182694 standard
0.0459635 standard
0.18263 standard
0.0983133 standard
0.091015 standard
0.136881 standard
0.0168016 standard
1.00018 standard
0.0168444 standard
0.303606 standard
0.244719 standard
0.242688 standard
0.0457232 standard
0.151511 standard
0.159876 standard
0.324819 standard
0.205278 standard
0.17631 standard
0.182499 standard
0.0693796 standard
0.0292974 standard
0.209971 standard
0.131562 standard
0.182608 standard
0.229857 standard
0.229638 standard
0.182014 standard
0.0242365 standard
0.188561 standard
0.157764 standard
0.0247464 standard
1.00021 standard
0.0248044 standard
0.330417 standard
0.263509 standard
0.263485 standard
0.0597445 standard
0.171362 standard
0.310236 standard
0.326461 standard
0.191767 standard
0.0796201 standard
0.00728033 standard
0.016678 standard
0.230828 standard
0.164555 standard
0.197883 standard
0.247863 standard
0.247895 standard
0.19806 standard
0.014345 standard
0.213119 standard
0.18685 standard
0.0108755 standard
0.0376268 standard
1.00007 standard
0.0376268 standard
0.382457 standard
0.3061 standard
0.306085 standard
0.0788859 standard
0.21441 standard
0.343335 standard
0.22982 standard
0.0983907 standard
0.0106322 standard
0.276668 standard
0.211017 standard
0.227398 standard
0.284094 standard
0.284113 standard
0.227498 standard
0.009428 standard
0.262816 standard
0.231908 standard
0.00763188 standard
0.0568843 standard
1.00015 standard
1.00015 standard
0.0568843 standard
0.45407 standard
0.454071 standard
0.363959 standard
0.363948 standard
0.103404 standard
0.273579 standard
0.265566 standard
0.237997 standard
0.282921 standard
0.125831 standard
0.00751338 standard
0.33928 standard
0.275499 standard
0.271128 standard
0.343516 standard
0.344435 standard
0.274523 standard
0.326283 standard
0.298339 standard
0.0778184 standard
1.00055 standard
1.00054 standard
0.077689 standard
0.511094 standard
0.511096 standard
0.413477 standard
0.404167 standard
0.127808 standard
0.314499 standard
0.27688 standard
0.251635 standard
0.321484 standard
0.146706 standard
0.391765 standard
0.325651 standard
0.304977 standard
0.384607 standard
0.384615 standard
0.305022 standard
0.371934 standard
0.341543 standard
0.08917 standard
1.00003 standard
1.00002 standard
0.0890285 standard
0.543201 standard
0.425803 standard
0.425797 standard
0.137905 standard
0.336148 standard
0.288203 standard
0.2619 standard
0.340618 standard
0.155627 standard
0.415094 standard
0.353175 standard
0.316445 standard
0.40836 standard
0.408364 standard
0.316484 standard
0.395091 standard
0.370454 standard
0.100678 standard
1.00075 standard
1.00075 standard
0.100678 standard
0.554206 standard
0.554207 standard
0.456002 standard
0.444351 standard
0.14391 standard
0.353473 standard
0.301666 standard
0.267063 standard
0.358082 standard
0.164976 standard
0.426275 standard
0.37145 standard
0.330056 standard
0.415405 standard
0.415411 standard
0.330089 standard
0.406951 standard
0.394598 standard
0.123231 standard
1.00068 standard
1.00069 standard
0.1234 standard
0.596149 standard
0.464927 standard
0.4787 standard
0.161539 standard
0.375368 standard
0.302489 standard
0.277191 standard
0.385283 standard
0.182004 standard
0.458502 standard
0.405631 standard
0.351979 standard
0.443926 standard
0.44393 standard
0.352003 standard
0.438833 standard
0.415258 standard
0.134453 standard
1.00045 standard
1.00045 standard
0.134453 standard
0.603253 standard
0.483318 standard
0.483314 standard
0.17046 standard
0.383542 standard
0.307918 standard
0.283812 standard
0.393274 standard
0.184589 standard
0.466919 standard
0.408072 standard
0.357314 standard
0.443432 standard
0.443436 standard
0.357336 standard
0.454923 standard
0.431564 standard
0.146068 standard
1.00025 standard
1.00025 standard
0.146068 standard
0.613962 standard
0.613963 standard
0.501795 standard
0.485843 standard
0.18009 standard
0.391566 standard
0.304275 standard
0.292657 standard
0.407386 standard
0.193854 standard
0.49602 standard
0.426586 standard
0.368055 standard
0.472526 standard
0.472529 standard
0.368073 standard
0.456757 standard
0.434287 standard
0.212501 standard
1.00002 standard
1.00002 standard
0.212501 standard
0.660059 standard
0.66006 standard
0.547476 standard
0.547475 standard
0.203603 standard
0.440499 standard
0.334071 standard
0.301452 standard
0.434765 standard
0.219945 standard
0.520769 standard
0.48324 standard
0.407721 standard
0.50496 standard
0.504962 standard
0.40773 standard
0.504672 standard
0.495874 standard
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