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:

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pKa (R. Williams)

1H NMR (Hans J. Reich)

3-Pyrimidin-2-ylaniline

Simulation outputs:

InChI=1S/C10H9N3/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1-7H,11H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02451
Temperature 298 K
pH 7.4
InChI InChI=1S/C10H9N3/c11-9-4-1-3-8(7-9)10-12-5-2-6-13-10/h1-7H,11H2
Note 1 None

Sample description:

Compound Type Concentration
3-Pyrimidin-2-ylaniline 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
14 7.408 0 8.26 8.008 0 0 0
15 0 7.503 0 0 5.325 5.325 0
16 0 0 7.042 1.644 0 0 1.644
17 0 0 0 7.582 0 0 1.505
18 0 0 0 0 8.859 1.5 0
19 0 0 0 0 0 8.859 0
20 0 0 0 0 0 0 7.562

Spectra

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

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PPM Amplitude Peak Type
0.303499 standard
0.325937 standard
0.241782 standard
0.482748 standard
0.260009 standard
0.261637 standard
0.500949 standard
0.262236 standard
0.631023 standard
0.355165 standard
0.298392 standard
1.00004 standard
1.00004 standard
0.107763 standard
0.14721 standard
0.235592 standard
0.255747 standard
0.490974 standard
0.836144 standard
1.0 standard
0.755868 standard
0.624971 standard
0.149161 standard
0.129545 standard
0.186613 standard
0.288009 standard
0.228916 standard
0.160799 standard
0.536394 standard
1.0 standard
0.999799 standard
0.862835 standard
0.764487 standard
0.169659 standard
0.279467 standard
0.0170721 standard
0.142178 standard
0.372363 standard
0.258162 standard
0.689853 standard
1.0 standard
0.155295 standard
0.138263 standard
0.801872 standard
0.733659 standard
0.17872 standard
0.277408 standard
0.141173 standard
0.353397 standard
0.239445 standard
0.573681 standard
1.00001 standard
0.154896 standard
0.147016 standard
0.794401 standard
0.734843 standard
0.199572 standard
0.295205 standard
0.151283 standard
0.364739 standard
0.253653 standard
0.516748 standard
1.0 standard
0.16722 standard
0.167563 standard
0.847236 standard
0.790063 standard
0.278287 standard
0.341691 standard
0.198671 standard
0.413658 standard
0.259732 standard
0.274922 standard
0.51019 standard
0.299297 standard
0.979522 standard
0.929847 standard
0.259627 standard
1.00001 standard
0.983907 standard
0.292065 standard
0.334526 standard
0.228917 standard
0.464521 standard
0.268351 standard
0.265916 standard
0.505683 standard
0.271363 standard
0.764133 standard
0.803134 standard
0.280733 standard
1.00007 standard
1.00007 standard
0.297491 standard
0.329662 standard
0.23808 standard
0.478052 standard
0.2653 standard
0.263519 standard
0.503074 standard
0.265677 standard
0.661314 standard
0.552425 standard
0.407968 standard
0.289145 standard
1.00018 standard
1.00018 standard
0.301192 standard
0.32638 standard
0.240319 standard
0.480885 standard
0.262228 standard
0.262201 standard
0.501814 standard
0.263263 standard
0.639561 standard
0.369384 standard
0.294416 standard
1.00004 standard
1.00004 standard
0.3035 standard
0.325939 standard
0.241782 standard
0.482748 standard
0.260009 standard
0.261638 standard
0.500949 standard
0.262237 standard
0.631027 standard
0.355168 standard
0.298394 standard
1.00004 standard
1.00004 standard
0.303584 standard
0.324838 standard
0.242634 standard
0.481885 standard
0.258488 standard
0.261551 standard
0.50076 standard
0.261922 standard
0.627723 standard
0.348413 standard
0.302166 standard
1.00004 standard
1.00004 standard
0.30563 standard
0.323618 standard
0.24281 standard
0.482766 standard
0.25796 standard
0.261174 standard
0.500091 standard
0.261474 standard
0.625488 standard
0.344674 standard
0.302543 standard
1.00004 standard
1.00004 standard
0.309193 standard
0.321308 standard
0.241585 standard
0.478469 standard
0.260987 standard
0.260959 standard
0.499867 standard
0.261208 standard
0.627303 standard
0.340546 standard
0.30188 standard
1.00004 standard
1.00004 standard
0.310041 standard
0.320195 standard
0.241195 standard
0.484341 standard
0.259536 standard
0.260958 standard
0.499441 standard
0.26113 standard
0.627243 standard
0.335173 standard
0.305751 standard
1.00004 standard
1.00004 standard
0.313553 standard
0.317896 standard
0.241913 standard
0.487124 standard
0.259395 standard
0.260851 standard
0.500901 standard
0.261565 standard
0.628329 standard
0.339085 standard
0.302869 standard
1.00004 standard
1.00004 standard
0.311342 standard
0.318233 standard
0.241903 standard
0.485923 standard
0.258492 standard
0.260539 standard
0.500259 standard
0.261267 standard
0.629174 standard
0.334948 standard
0.30359 standard
1.00004 standard
1.00004 standard
0.312539 standard
0.312539 standard
0.241644 standard
0.482741 standard
0.2586 standard
0.260022 standard
0.499948 standard
0.260844 standard
0.617576 standard
0.332443 standard
0.30987 standard
1.00004 standard
1.00004 standard
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