Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

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Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

1-(2-Thienyl)propan-1-one

Simulation outputs:

InChI=1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.05914
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
Note 1 16?17

Sample description:

Compound Type Concentration
1-(2-Thienyl)propan-1-one 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 1.174 -14.0 -14.0 7.876 7.876 0 0 0
11 0 1.174 -14.0 7.876 7.876 0 0 0
12 0 0 1.174 7.876 7.876 0 0 0
13 0 0 0 3.066 -14.0 0 0 0
14 0 0 0 0 3.066 0 0 0
15 0 0 0 0 0 7.25 5.4 4.178
16 0 0 0 0 0 0 7.886 1.145
17 0 0 0 0 0 0 0 7.969

Spectra

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

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PPM Amplitude Peak Type
0.508162 standard
1.00107 standard
0.509197 standard
0.172505 standard
0.501694 standard
0.502738 standard
0.172515 standard
0.178289 standard
0.238328 standard
0.238304 standard
0.178268 standard
0.245629 standard
0.247875 standard
0.242411 standard
0.240438 standard
0.255075 standard
0.25561 standard
0.388076 standard
1.0 standard
0.609394 standard
0.209152 standard
0.208298 standard
0.510552 standard
0.42912 standard
0.113806 standard
0.110291 standard
0.156068 standard
0.253729 standard
0.27624 standard
0.297283 standard
0.43975 standard
0.476335 standard
0.472433 standard
0.405443 standard
0.370112 standard
0.420762 standard
1.0 standard
0.56441 standard
0.197335 standard
0.49882 standard
0.443148 standard
0.130599 standard
0.156932 standard
0.246088 standard
0.257856 standard
0.242796 standard
0.34491 standard
0.542184 standard
0.293725 standard
0.442467 standard
1.00001 standard
0.548603 standard
0.192621 standard
0.502756 standard
0.457654 standard
0.141546 standard
0.159147 standard
0.243035 standard
0.250669 standard
0.220952 standard
0.309402 standard
0.44479 standard
0.274398 standard
0.450736 standard
1.0 standard
0.542318 standard
0.19078 standard
0.50359 standard
0.462334 standard
0.145461 standard
0.160304 standard
0.24175 standard
0.248096 standard
0.213982 standard
0.299651 standard
0.314776 standard
0.348119 standard
0.269025 standard
0.457997 standard
1.00002 standard
0.539495 standard
0.189288 standard
0.504267 standard
0.467246 standard
0.148483 standard
0.161582 standard
0.241457 standard
0.247162 standard
0.209389 standard
0.292695 standard
0.278528 standard
0.31434 standard
0.265573 standard
0.487766 standard
1.00006 standard
0.522434 standard
0.182462 standard
0.504348 standard
0.492812 standard
0.16148 standard
0.171756 standard
0.239256 standard
0.243263 standard
0.187499 standard
0.262063 standard
0.245753 standard
0.263333 standard
0.259357 standard
0.502627 standard
1.0 standard
0.510661 standard
0.172481 standard
0.498761 standard
0.502228 standard
0.172545 standard
0.177393 standard
0.238993 standard
0.240505 standard
0.180672 standard
0.251009 standard
0.244832 standard
0.246899 standard
0.254566 standard
0.253661 standard
0.256433 standard
0.507247 standard
1.00003 standard
0.507642 standard
0.172526 standard
0.499202 standard
0.50425 standard
0.172576 standard
0.17775 standard
0.242722 standard
0.242964 standard
0.178567 standard
0.248381 standard
0.244576 standard
0.24452 standard
0.251061 standard
0.25255 standard
0.255175 standard
0.508729 standard
1.0 standard
0.507693 standard
0.172824 standard
0.500547 standard
0.503995 standard
0.172799 standard
0.177688 standard
0.239158 standard
0.239162 standard
0.178015 standard
0.244171 standard
0.246976 standard
0.245781 standard
0.244793 standard
0.250614 standard
0.253998 standard
0.254535 standard
0.50766 standard
1.00107 standard
0.509152 standard
0.172497 standard
0.502179 standard
0.502909 standard
0.172505 standard
0.178253 standard
0.237826 standard
0.238076 standard
0.178265 standard
0.245349 standard
0.247493 standard
0.242158 standard
0.240004 standard
0.254971 standard
0.255456 standard
0.508083 standard
1.00144 standard
0.509698 standard
0.173322 standard
0.504026 standard
0.504029 standard
0.17328 standard
0.178258 standard
0.238369 standard
0.238463 standard
0.178482 standard
0.240213 standard
0.243001 standard
0.243228 standard
0.241085 standard
0.246513 standard
0.251218 standard
0.251441 standard
0.24629 standard
0.508826 standard
1.00166 standard
0.509242 standard
0.173086 standard
0.503096 standard
0.503764 standard
0.173048 standard
0.17811 standard
0.242823 standard
0.242746 standard
0.178328 standard
0.247465 standard
0.249283 standard
0.249368 standard
0.247601 standard
0.256508 standard
0.256181 standard
0.509238 standard
1.00188 standard
0.509238 standard
0.173134 standard
0.503201 standard
0.502196 standard
0.173017 standard
0.178001 standard
0.236543 standard
0.236845 standard
0.178245 standard
0.240106 standard
0.24243 standard
0.242432 standard
0.240182 standard
0.257243 standard
0.2504 standard
0.244752 standard
0.509751 standard
1.00236 standard
0.509752 standard
0.173672 standard
0.504713 standard
0.504294 standard
0.173255 standard
0.177942 standard
0.238552 standard
0.238631 standard
0.177603 standard
0.243502 standard
0.24565 standard
0.24528 standard
0.243205 standard
0.247456 standard
0.252517 standard
0.252937 standard
0.247999 standard
0.509488 standard
1.00262 standard
0.510917 standard
0.173215 standard
0.503814 standard
0.505496 standard
0.173275 standard
0.178134 standard
0.240798 standard
0.240771 standard
0.17832 standard
0.24595 standard
0.247944 standard
0.247744 standard
0.246085 standard
0.255857 standard
0.255875 standard
0.510831 standard
1.00289 standard
0.511182 standard
0.173843 standard
0.504125 standard
0.505606 standard
0.173904 standard
0.178582 standard
0.243767 standard
0.243931 standard
0.178651 standard
0.240674 standard
0.243186 standard
0.252202 standard
0.245499 standard
0.250575 standard
0.259155 standard
0.510678 standard
1.00476 standard
0.510858 standard
0.173656 standard
0.504569 standard
0.505 standard
0.173583 standard
0.179443 standard
0.237092 standard
0.237209 standard
0.179623 standard
0.243962 standard
0.245642 standard
0.246489 standard
0.244458 standard
0.265901 standard
0.254023 standard
0.249376 standard
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