Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

1H NMR (Hans J. Reich)

[3-(2-Furyl)phenyl]methylamine

Simulation outputs:

InChI=1S/C11H11NO/c12-8-9-3-1-4-10(7-9)11-5-2-6-13-11/h1-7H,8,12H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.01942
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H11NO/c12-8-9-3-1-4-10(7-9)11-5-2-6-13-11/h1-7H,8,12H2
Note 1 None

Sample description:

Compound Type Concentration
[3-(2-Furyl)phenyl]methylamine 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 7.527 0 8.035 8.035 0 0 0 0 0
15 0 6.611 0 0 3.72 1.77 0 0 0
16 0 0 7.378 1.5 0 0 1.484 0 0
17 0 0 0 7.793 0 0 1.484 0 0
18 0 0 0 0 6.898 1.017 0 0 0
19 0 0 0 0 0 7.629 0 0 0
20 0 0 0 0 0 0 7.802 0 0
21 0 0 0 0 0 0 0 4.225 -14.0
22 0 0 0 0 0 0 0 0 4.225

Spectra

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

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PPM Amplitude Peak Type
1.0 standard
0.168306 standard
0.187549 standard
0.191483 standard
0.172342 standard
0.221372 standard
0.213648 standard
0.15354 standard
0.182148 standard
0.126306 standard
0.232855 standard
0.116508 standard
0.308527 standard
0.181633 standard
0.468579 standard
1.0 standard
0.128232 standard
0.158182 standard
0.228381 standard
0.229412 standard
0.27941 standard
0.167823 standard
0.282974 standard
0.2824 standard
0.406312 standard
0.416206 standard
0.371023 standard
0.516625 standard
0.0653181 standard
1.0 standard
0.14041 standard
0.1679 standard
0.215335 standard
0.207833 standard
0.258477 standard
0.180656 standard
0.061267 standard
0.343848 standard
0.28992 standard
0.35795 standard
0.244792 standard
0.430838 standard
1.0 standard
0.146359 standard
0.172327 standard
0.20779 standard
0.196637 standard
0.246615 standard
0.189201 standard
0.0704282 standard
0.0664813 standard
0.252811 standard
0.306924 standard
0.0662891 standard
0.25584 standard
0.413673 standard
0.233383 standard
0.392417 standard
1.0 standard
0.149993 standard
0.172414 standard
0.20762 standard
0.19396 standard
0.241929 standard
0.191982 standard
0.0778941 standard
0.0695911 standard
0.236643 standard
0.207657 standard
0.205872 standard
0.0581291 standard
0.248986 standard
0.393985 standard
0.23097 standard
0.384642 standard
1.0 standard
0.152303 standard
0.17441 standard
0.205598 standard
0.189401 standard
0.240408 standard
0.194594 standard
0.0846973 standard
0.231758 standard
0.172413 standard
0.0534782 standard
0.244765 standard
0.339167 standard
0.227547 standard
0.380396 standard
1.0 standard
0.160845 standard
0.181885 standard
0.197513 standard
0.179403 standard
0.228879 standard
0.20434 standard
0.123754 standard
0.208952 standard
0.133351 standard
0.230274 standard
0.112129 standard
0.305423 standard
0.205206 standard
0.17669 standard
0.390728 standard
1.0 standard
0.163127 standard
0.184102 standard
0.194454 standard
0.175463 standard
0.224843 standard
0.20939 standard
0.13869 standard
0.195561 standard
0.122927 standard
0.219592 standard
0.108219 standard
0.304586 standard
0.193822 standard
0.454804 standard
1.0 standard
0.164653 standard
0.185207 standard
0.193 standard
0.173916 standard
0.22139 standard
0.209907 standard
0.146363 standard
0.188334 standard
0.113467 standard
0.208774 standard
0.102764 standard
0.30438 standard
0.187768 standard
0.480599 standard
1.0 standard
0.165648 standard
0.186263 standard
0.192482 standard
0.173057 standard
0.223339 standard
0.213957 standard
0.150658 standard
0.184979 standard
0.118127 standard
0.216339 standard
0.10703 standard
0.301276 standard
0.18453 standard
0.481295 standard
1.0 standard
0.168307 standard
0.18755 standard
0.191485 standard
0.172344 standard
0.221374 standard
0.21365 standard
0.153541 standard
0.18215 standard
0.126305 standard
0.232854 standard
0.116508 standard
0.308529 standard
0.181635 standard
0.468584 standard
1.0 standard
0.168626 standard
0.188817 standard
0.190324 standard
0.171116 standard
0.214705 standard
0.214705 standard
0.155277 standard
0.179594 standard
0.129593 standard
0.243904 standard
0.120881 standard
0.308172 standard
0.179146 standard
0.407648 standard
0.399256 standard
1.0 standard
0.169334 standard
0.189365 standard
0.189365 standard
0.169335 standard
0.220458 standard
0.220457 standard
0.156239 standard
0.178647 standard
0.130686 standard
0.246542 standard
0.122619 standard
0.3027 standard
0.178643 standard
0.385157 standard
0.375161 standard
1.0 standard
0.168074 standard
0.189045 standard
0.189045 standard
0.168074 standard
0.222059 standard
0.215962 standard
0.156433 standard
0.178767 standard
0.130843 standard
0.248449 standard
0.123342 standard
0.297987 standard
0.178421 standard
0.350527 standard
0.359678 standard
1.0 standard
0.169046 standard
0.188517 standard
0.188517 standard
0.169046 standard
0.218949 standard
0.218949 standard
0.158831 standard
0.177878 standard
0.131503 standard
0.250624 standard
0.124799 standard
0.303455 standard
0.17556 standard
0.198429 standard
0.294297 standard
0.344835 standard
1.0 standard
0.169411 standard
0.190506 standard
0.190507 standard
0.169411 standard
0.214822 standard
0.214822 standard
0.158189 standard
0.176057 standard
0.131505 standard
0.25165 standard
0.125127 standard
0.301893 standard
0.175323 standard
0.191076 standard
0.342658 standard
1.0 standard
0.169017 standard
0.18815 standard
0.18815 standard
0.169018 standard
0.211419 standard
0.218833 standard
0.159276 standard
0.176362 standard
0.131444 standard
0.251947 standard
0.125742 standard
0.301046 standard
0.175584 standard
0.18621 standard
0.172131 standard
0.340087 standard
1.0 standard
0.173208 standard
0.189966 standard
0.189966 standard
0.173209 standard
0.215742 standard
0.215743 standard
0.161593 standard
0.174835 standard
0.132971 standard
0.25339 standard
0.125521 standard
0.300407 standard
0.172417 standard
0.176165 standard
0.333041 standard
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