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-(3-Pyridyl)ethan-1-ol

Simulation outputs:

InChI=1S/C7H9NO/c9-5-3-7-2-1-4-8-6-7/h1-2,4,6,9H,3,5H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.04020
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H9NO/c9-5-3-7-2-1-4-8-6-7/h1-2,4,6,9H,3,5H2
Note 1 12,13?15,16
Note 2 11?14

Sample description:

Compound Type Concentration
2-(3-Pyridyl)ethan-1-ol 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

10 11 12 13 14 15 16 17
10 7.416 8.5 0 0 5.394 0 0 0.5
11 0 7.784 0 0 0 0 0 1.5
12 0 0 2.887 -14.0 0 6.926 6.926 0
13 0 0 0 2.887 0 6.926 6.926 0
14 0 0 0 0 8.391 0 0 0.4
15 0 0 0 0 0 3.851 -14.0 0
16 0 0 0 0 0 0 3.851 0
17 0 0 0 0 0 0 0 8.44

Spectra

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

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PPM Amplitude Peak Type
0.512107 standard
1.00086 standard
0.513571 standard
0.513393 standard
0.99818 standard
0.513395 standard
0.234865 standard
0.260606 standard
0.270057 standard
0.252775 standard
0.344013 standard
0.346068 standard
0.326551 standard
0.324667 standard
0.487961 standard
0.488511 standard
0.640901 standard
0.258056 standard
0.713341 standard
0.565514 standard
0.565537 standard
0.712814 standard
0.258119 standard
0.116115 standard
0.148301 standard
0.305277 standard
0.406954 standard
0.490556 standard
0.499124 standard
0.182165 standard
0.564824 standard
1.0 standard
0.310997 standard
0.759127 standard
0.514933 standard
0.515879 standard
0.758523 standard
0.311028 standard
0.135901 standard
0.17057 standard
0.274176 standard
0.322221 standard
0.41044 standard
0.416876 standard
0.197415 standard
0.203412 standard
0.508623 standard
1.0 standard
0.381633 standard
0.877869 standard
0.548211 standard
0.548219 standard
0.877879 standard
0.381646 standard
0.164739 standard
0.202083 standard
0.291415 standard
0.321151 standard
0.415698 standard
0.417841 standard
0.239224 standard
0.242592 standard
0.530293 standard
1.0 standard
0.443507 standard
1.00001 standard
0.608471 standard
0.608465 standard
0.998676 standard
0.4425 standard
0.191292 standard
0.232997 standard
0.323036 standard
0.348156 standard
0.452525 standard
0.454876 standard
0.279715 standard
0.279968 standard
0.58393 standard
0.983687 standard
0.449172 standard
0.999999 standard
0.59663 standard
0.596637 standard
1.00001 standard
0.44918 standard
0.195502 standard
0.235849 standard
0.315596 standard
0.334292 standard
0.436124 standard
0.438678 standard
0.283245 standard
0.283393 standard
0.568499 standard
0.837887 standard
0.479449 standard
1.00002 standard
0.550614 standard
0.549373 standard
0.99871 standard
0.479485 standard
0.219254 standard
0.24502 standard
0.291007 standard
0.278057 standard
0.377615 standard
0.37895 standard
0.304254 standard
0.302423 standard
0.504318 standard
0.511087 standard
0.664225 standard
0.491054 standard
1.00005 standard
0.536552 standard
0.537883 standard
1.00006 standard
0.489839 standard
0.227385 standard
0.251213 standard
0.28368 standard
0.263588 standard
0.359952 standard
0.361411 standard
0.313668 standard
0.3119 standard
0.493128 standard
0.496928 standard
0.652327 standard
0.502997 standard
1.00037 standard
0.520449 standard
0.521925 standard
1.00037 standard
0.504199 standard
0.230422 standard
0.255611 standard
0.277862 standard
0.257369 standard
0.352083 standard
0.353815 standard
0.316996 standard
0.315046 standard
0.49193 standard
0.493403 standard
0.645717 standard
0.506247 standard
0.999856 standard
0.520262 standard
0.520564 standard
1.0 standard
0.506266 standard
0.231507 standard
0.256828 standard
0.276204 standard
0.255608 standard
0.349919 standard
0.351721 standard
0.318362 standard
0.31624 standard
0.4911 standard
0.492106 standard
0.646189 standard
0.511824 standard
1.00085 standard
0.513287 standard
0.51311 standard
0.998179 standard
0.513111 standard
0.234672 standard
0.260166 standard
0.270287 standard
0.252911 standard
0.344334 standard
0.346506 standard
0.326123 standard
0.324012 standard
0.487587 standard
0.488063 standard
0.640535 standard
0.513381 standard
1.00116 standard
0.51338 standard
0.51338 standard
1.00116 standard
0.513381 standard
0.23908 standard
0.262248 standard
0.268739 standard
0.250871 standard
0.345597 standard
0.347248 standard
0.325345 standard
0.323407 standard
0.488049 standard
0.488313 standard
0.647836 standard
0.513398 standard
1.00133 standard
0.513397 standard
0.513397 standard
1.00133 standard
0.513398 standard
0.237397 standard
0.263928 standard
0.269966 standard
0.249039 standard
0.342653 standard
0.34428 standard
0.32901 standard
0.326929 standard
0.491846 standard
0.485338 standard
0.639327 standard
0.513527 standard
1.00139 standard
0.514084 standard
0.513541 standard
1.00151 standard
0.513542 standard
0.236088 standard
0.258746 standard
0.26813 standard
0.246528 standard
0.340226 standard
0.342302 standard
0.32792 standard
0.325763 standard
0.489888 standard
0.490063 standard
0.639633 standard
0.639618 standard
0.514591 standard
1.00177 standard
0.513343 standard
0.514607 standard
1.0019 standard
0.514607 standard
0.245431 standard
0.263717 standard
0.271342 standard
0.243891 standard
0.334255 standard
0.336225 standard
0.336188 standard
0.333933 standard
0.485199 standard
0.493705 standard
0.639036 standard
0.514111 standard
1.0021 standard
0.513573 standard
0.51495 standard
1.00209 standard
0.51495 standard
0.244723 standard
0.266954 standard
0.269412 standard
0.241894 standard
0.335431 standard
0.337154 standard
0.341723 standard
0.340182 standard
0.491979 standard
0.482806 standard
0.64164 standard
0.512461 standard
1.0 standard
0.511516 standard
0.511218 standard
0.997407 standard
0.511219 standard
0.242291 standard
0.265238 standard
0.26747 standard
0.244803 standard
0.335613 standard
0.337357 standard
0.333487 standard
0.331831 standard
0.488409 standard
0.488323 standard
0.642412 standard
0.512458 standard
1.0 standard
0.510726 standard
0.510727 standard
1.0 standard
0.512458 standard
0.242729 standard
0.270762 standard
0.264351 standard
0.242999 standard
0.328767 standard
0.330761 standard
0.330785 standard
0.328836 standard
0.488758 standard
0.488893 standard
0.646891 standard
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