Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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Download entry NMR-STAR

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

1-Ethyl-2-pyrrolidinone

Simulation outputs:

InChI=1S/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03535
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3
Note 1 18,19?16,17

Sample description:

Compound Type Concentration
1-Ethyl-2-pyrrolidinone 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

9 10 11 12 13 14 15 16 17 18 19
9 1.092 -14.0 -14.0 7.702 7.702 0 0 0 0 0 0
10 0 1.092 -14.0 7.702 7.702 0 0 0 0 0 0
11 0 0 1.092 7.702 7.702 0 0 0 0 0 0
12 0 0 0 3.274 -14.0 0 0 0 0 0 0
13 0 0 0 0 3.274 0 0 0 0 0 0
14 0 0 0 0 0 2.024 -14.0 8.659 8.659 7.659 7.659
15 0 0 0 0 0 0 2.024 8.659 8.659 7.659 7.659
16 0 0 0 0 0 0 0 2.415 -14.0 0 0
17 0 0 0 0 0 0 0 0 2.415 0 0
18 0 0 0 0 0 0 0 0 0 3.507 -14.0
19 0 0 0 0 0 0 0 0 0 0 3.507

Spectra

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

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PPM Amplitude Peak Type
0.510237 standard
1.00086 standard
0.510237 standard
0.0813288 standard
0.262765 standard
0.411033 standard
0.284842 standard
0.0934234 standard
0.355402 standard
0.646972 standard
0.308164 standard
0.174657 standard
0.504015 standard
0.504043 standard
0.174774 standard
0.34036 standard
0.667404 standard
0.340131 standard
0.407422 standard
1.0 standard
0.593377 standard
0.031505 standard
0.0396901 standard
0.0616812 standard
0.158729 standard
0.338162 standard
0.371774 standard
0.644852 standard
0.545762 standard
0.0886351 standard
0.126703 standard
0.0623021 standard
0.223021 standard
0.524107 standard
0.654087 standard
0.613136 standard
0.255282 standard
0.439459 standard
1.0 standard
0.560115 standard
0.02776 standard
0.0362291 standard
0.0815291 standard
0.155604 standard
0.103422 standard
0.361878 standard
0.354199 standard
0.217494 standard
0.44359 standard
0.472093 standard
0.125953 standard
0.0793564 standard
0.202672 standard
0.513751 standard
0.503952 standard
0.37359 standard
0.633853 standard
0.27147 standard
0.459655 standard
1.0 standard
0.545623 standard
0.031534 standard
0.0378214 standard
0.100675 standard
0.164197 standard
0.132411 standard
0.343189 standard
0.319333 standard
0.117692 standard
0.13043 standard
0.394727 standard
0.448002 standard
0.132413 standard
0.103061 standard
0.195255 standard
0.512213 standard
0.480133 standard
0.484666 standard
0.638564 standard
0.288817 standard
0.465199 standard
1.0 standard
0.542153 standard
0.0335694 standard
0.0390274 standard
0.110053 standard
0.16872 standard
0.340268 standard
0.0932012 standard
0.308098 standard
0.108285 standard
0.116991 standard
0.382783 standard
0.445594 standard
0.139814 standard
0.114647 standard
0.193115 standard
0.510208 standard
0.480637 standard
0.387147 standard
0.644551 standard
0.296137 standard
0.467416 standard
1.00001 standard
0.538967 standard
0.0356021 standard
0.040359 standard
0.173354 standard
0.339216 standard
0.301319 standard
0.102226 standard
0.107845 standard
0.373171 standard
0.448073 standard
0.147186 standard
0.125615 standard
0.191523 standard
0.511233 standard
0.482378 standard
0.180451 standard
0.367666 standard
0.649763 standard
0.301449 standard
0.49826 standard
1.00005 standard
0.519013 standard
0.055588 standard
0.225498 standard
0.365636 standard
0.292234 standard
0.0925366 standard
0.358581 standard
0.537671 standard
0.218689 standard
0.178678 standard
0.505267 standard
0.497875 standard
0.170384 standard
0.35245 standard
0.664092 standard
0.326856 standard
0.505548 standard
1.00021 standard
0.512357 standard
0.0681675 standard
0.247569 standard
0.390669 standard
0.286972 standard
0.093438 standard
0.358755 standard
0.597889 standard
0.263681 standard
0.174147 standard
0.496665 standard
0.50651 standard
0.174473 standard
0.342536 standard
0.665305 standard
0.336611 standard
0.510108 standard
1.0 standard
0.509525 standard
0.0757372 standard
0.255714 standard
0.402096 standard
0.28577 standard
0.0923455 standard
0.358535 standard
0.624351 standard
0.285951 standard
0.174307 standard
0.500503 standard
0.504788 standard
0.174439 standard
0.340428 standard
0.666184 standard
0.340152 standard
0.51019 standard
1.0006 standard
0.509521 standard
0.0788709 standard
0.258984 standard
0.408993 standard
0.284427 standard
0.0931618 standard
0.356266 standard
0.637466 standard
0.298998 standard
0.174307 standard
0.500596 standard
0.502566 standard
0.174371 standard
0.339852 standard
0.666 standard
0.339592 standard
0.508768 standard
1.00086 standard
0.510244 standard
0.0812168 standard
0.262404 standard
0.410459 standard
0.284452 standard
0.0932954 standard
0.354913 standard
0.646072 standard
0.307739 standard
0.174649 standard
0.503975 standard
0.500895 standard
0.174726 standard
0.33989 standard
0.666465 standard
0.339662 standard
0.511025 standard
1.00116 standard
0.511025 standard
0.0830558 standard
0.26665 standard
0.414767 standard
0.279821 standard
0.0926929 standard
0.353737 standard
0.651723 standard
0.312405 standard
0.174751 standard
0.504091 standard
0.504103 standard
0.174992 standard
0.340877 standard
0.667387 standard
0.340816 standard
0.511065 standard
1.00133 standard
0.511065 standard
0.0832161 standard
0.266285 standard
0.416784 standard
0.279687 standard
0.0929984 standard
0.354024 standard
0.651894 standard
0.315852 standard
0.174844 standard
0.504244 standard
0.504219 standard
0.174998 standard
0.340811 standard
0.667769 standard
0.340974 standard
0.511975 standard
1.00151 standard
0.511975 standard
0.0832754 standard
0.267596 standard
0.414879 standard
0.278378 standard
0.0923275 standard
0.351999 standard
0.655038 standard
0.319567 standard
0.175332 standard
0.505358 standard
0.505435 standard
0.175405 standard
0.340446 standard
0.667252 standard
0.340491 standard
0.511505 standard
1.0019 standard
0.512153 standard
0.0851934 standard
0.271489 standard
0.419191 standard
0.273486 standard
0.0924871 standard
0.345186 standard
0.655062 standard
0.32144 standard
0.175188 standard
0.504527 standard
0.504529 standard
0.175194 standard
0.341067 standard
0.669644 standard
0.341611 standard
0.512525 standard
1.00212 standard
0.511603 standard
0.0844631 standard
0.271166 standard
0.417271 standard
0.274906 standard
0.0930558 standard
0.344043 standard
0.658175 standard
0.324997 standard
0.175346 standard
0.504592 standard
0.504576 standard
0.175276 standard
0.34186 standard
0.66985 standard
0.340987 standard
0.512759 standard
1.00234 standard
0.508504 standard
0.0844487 standard
0.271084 standard
0.419381 standard
0.274372 standard
0.0917042 standard
0.346756 standard
0.65998 standard
0.325477 standard
0.175356 standard
0.504818 standard
0.505225 standard
0.175321 standard
0.341768 standard
0.66965 standard
0.341093 standard
0.510075 standard
1.0 standard
0.506169 standard
0.0865992 standard
0.27174 standard
0.416474 standard
0.271804 standard
0.0893382 standard
0.338715 standard
0.659168 standard
0.329172 standard
0.174621 standard
0.501623 standard
0.503417 standard
0.17442 standard
0.34019 standard
0.666678 standard
0.338606 standard
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