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)

N-(4-fluorobenzyl)-4-hydroxybutanamide

Simulation outputs:

InChI=1S/C11H14FNO2/c12-10-5-3-9(4-6-10)8-13-11(15)2-1-7-14/h3-6,14H,1-2,7-8H2,(H,13,15) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02009
Temperature 298 K
pH 7.4
InChI InChI=1S/C11H14FNO2/c12-10-5-3-9(4-6-10)8-13-11(15)2-1-7-14/h3-6,14H,1-2,7-8H2,(H,13,15)
Note 1 18,19?24,25
Note 2 Non-hydrogen additional coupling;
Note 3 spin name(s):"20,21", coupling of "5.372117" with "19F"
Note 4 spin name(s):"22,23", coupling of "9.095427" with "19F"

Sample description:

Compound Type Concentration
N-(4-fluorobenzyl)-4-hydroxybutanamide 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

16 17 18 19 20 21 22 23 24 25 26 27
16 1.828 -14.0 7.929 7.929 0 0 0 0 7.006 7.006 0 0
17 0 1.828 7.929 7.929 0 0 0 0 7.006 7.006 0 0
18 0 0 2.344 -14.0 0 0 0 0 0 0 0 0
19 0 0 0 2.344 0 0 0 0 0 0 0 0
20 0 0 0 0 7.309 1.5 8.176 0 0 0 0 0
21 0 0 0 0 0 7.309 0 8.176 0 0 0 0
22 0 0 0 0 0 0 7.114 1.5 0 0 0 0
23 0 0 0 0 0 0 0 7.114 0 0 0 0
24 0 0 0 0 0 0 0 0 3.583 -14.0 0 0
25 0 0 0 0 0 0 0 0 0 3.583 0 0
26 0 0 0 0 0 0 0 0 0 0 4.345 -14.0
27 0 0 0 0 0 0 0 0 0 0 0 4.345

Spectra

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

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PPM Amplitude Peak Type
0.0638595 standard
0.207466 standard
0.317538 standard
0.213849 standard
0.0701456 standard
0.259173 standard
0.48967 standard
0.242088 standard
0.255415 standard
0.498602 standard
0.255328 standard
1.0 standard
0.200093 standard
0.346207 standard
0.219506 standard
0.225299 standard
0.253726 standard
0.246603 standard
0.206139 standard
0.0265451 standard
0.0346481 standard
0.0701261 standard
0.131341 standard
0.0916961 standard
0.304861 standard
0.30142 standard
0.383941 standard
0.396846 standard
0.11036 standard
0.0705901 standard
0.0117001 standard
0.0116351 standard
0.0140851 standard
0.260849 standard
0.490716 standard
0.218742 standard
1.0 standard
0.0761351 standard
0.291937 standard
0.265772 standard
0.277579 standard
0.362259 standard
0.0779162 standard
0.0107681 standard
0.0213391 standard
0.0253831 standard
0.0714093 standard
0.109566 standard
0.223905 standard
0.0653861 standard
0.207692 standard
0.0751834 standard
0.080907 standard
0.256893 standard
0.292646 standard
0.0900491 standard
0.073685 standard
0.226913 standard
0.409971 standard
0.185477 standard
1.0 standard
0.0996753 standard
0.293116 standard
0.394235 standard
0.247761 standard
0.193403 standard
0.102953 standard
0.00626813 standard
0.026548 standard
0.0293381 standard
0.124534 standard
0.233562 standard
0.206139 standard
0.0679811 standard
0.0696202 standard
0.251128 standard
0.313227 standard
0.108721 standard
0.0984374 standard
0.242688 standard
0.435587 standard
0.203346 standard
1.0 standard
0.120364 standard
0.301478 standard
0.335484 standard
0.292375 standard
0.242355 standard
0.19355 standard
0.189578 standard
0.1248 standard
0.00734213 standard
0.0290171 standard
0.0313311 standard
0.131539 standard
0.238725 standard
0.207659 standard
0.066738 standard
0.0675726 standard
0.251491 standard
0.325513 standard
0.117687 standard
0.110348 standard
0.24637 standard
0.442998 standard
0.209143 standard
1.0 standard
0.128148 standard
0.304394 standard
0.262886 standard
0.25092 standard
0.242126 standard
0.194914 standard
0.194718 standard
0.133032 standard
0.00786713 standard
0.0314471 standard
0.0332663 standard
0.138442 standard
0.244147 standard
0.208862 standard
0.0663334 standard
0.0666865 standard
0.252936 standard
0.338864 standard
0.126562 standard
0.248686 standard
0.449261 standard
0.214079 standard
1.0 standard
0.135035 standard
0.307562 standard
0.242512 standard
0.240848 standard
0.242453 standard
0.196088 standard
0.19905 standard
0.140169 standard
0.0500842 standard
0.182852 standard
0.286877 standard
0.212935 standard
0.0700843 standard
0.262686 standard
0.433234 standard
0.190696 standard
0.248816 standard
0.47832 standard
0.241618 standard
1.0 standard
0.171206 standard
0.324429 standard
0.22496 standard
0.228978 standard
0.247131 standard
0.224337 standard
0.177607 standard
0.0573048 standard
0.194406 standard
0.304142 standard
0.214162 standard
0.0697721 standard
0.264463 standard
0.464813 standard
0.214834 standard
0.2501 standard
0.488013 standard
0.250051 standard
1.0 standard
0.18513 standard
0.333568 standard
0.22224 standard
0.226811 standard
0.24989 standard
0.234153 standard
0.191341 standard
0.0604084 standard
0.199907 standard
0.310996 standard
0.215087 standard
0.0701833 standard
0.264551 standard
0.47832 standard
0.227289 standard
0.252893 standard
0.492727 standard
0.252741 standard
1.0 standard
0.192645 standard
0.336397 standard
0.22101 standard
0.225867 standard
0.250681 standard
0.239029 standard
0.198231 standard
0.0624779 standard
0.201328 standard
0.314782 standard
0.213483 standard
0.0700792 standard
0.263692 standard
0.484012 standard
0.233991 standard
0.254252 standard
0.496226 standard
0.253959 standard
1.0 standard
0.197042 standard
0.339973 standard
0.219862 standard
0.225735 standard
0.252308 standard
0.243308 standard
0.203193 standard
0.0638615 standard
0.207474 standard
0.317495 standard
0.213858 standard
0.0701476 standard
0.259184 standard
0.48969 standard
0.242098 standard
0.255424 standard
0.498564 standard
0.255337 standard
1.0 standard
0.200093 standard
0.346192 standard
0.219506 standard
0.225299 standard
0.253729 standard
0.246608 standard
0.206139 standard
0.0646591 standard
0.207494 standard
0.318172 standard
0.211941 standard
0.070088 standard
0.259405 standard
0.492784 standard
0.24483 standard
0.256028 standard
0.499892 standard
0.256033 standard
1.0 standard
0.203311 standard
0.337605 standard
0.220107 standard
0.225106 standard
0.253594 standard
0.247154 standard
0.208576 standard
0.066322 standard
0.209704 standard
0.318386 standard
0.213932 standard
0.0698131 standard
0.260286 standard
0.492278 standard
0.246507 standard
0.256149 standard
0.500046 standard
0.256154 standard
1.0 standard
0.204117 standard
0.345143 standard
0.218799 standard
0.225834 standard
0.255115 standard
0.247228 standard
0.20933 standard
0.0665785 standard
0.211983 standard
0.319554 standard
0.210668 standard
0.0688861 standard
0.256207 standard
0.495734 standard
0.250669 standard
0.256908 standard
0.500886 standard
0.256629 standard
1.0 standard
0.203793 standard
0.343971 standard
0.219545 standard
0.22586 standard
0.255817 standard
0.247942 standard
0.209982 standard
0.0667046 standard
0.210627 standard
0.319584 standard
0.214016 standard
0.0688164 standard
0.256642 standard
0.496353 standard
0.250941 standard
0.257401 standard
0.501526 standard
0.257403 standard
1.0 standard
0.205659 standard
0.349731 standard
0.218375 standard
0.224801 standard
0.254079 standard
0.248625 standard
0.211563 standard
0.0668167 standard
0.214106 standard
0.319879 standard
0.210752 standard
0.0687332 standard
0.255224 standard
0.496642 standard
0.252795 standard
0.257869 standard
0.502804 standard
0.257678 standard
1.0 standard
0.206904 standard
0.348945 standard
0.219097 standard
0.224929 standard
0.256849 standard
0.253108 standard
0.212746 standard
0.0668787 standard
0.214689 standard
0.321029 standard
0.210709 standard
0.0686952 standard
0.257006 standard
0.49648 standard
0.251368 standard
0.258238 standard
0.503292 standard
0.257965 standard
1.0 standard
0.206357 standard
0.352229 standard
0.217937 standard
0.225443 standard
0.256423 standard
0.252691 standard
0.213865 standard
0.0681522 standard
0.211858 standard
0.324013 standard
0.211928 standard
0.0682296 standard
0.255198 standard
0.500412 standard
0.25495 standard
0.258671 standard
0.504653 standard
0.258317 standard
1.0 standard
0.209654 standard
0.341295 standard
0.217959 standard
0.223975 standard
0.257169 standard
0.254271 standard
0.218236 standard
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