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

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External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

2-Pyridinylmethanol

Simulation outputs:

InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.11736
Temperature 298 K
pH 7.4
InChI InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2
Note 1 13,14 missing (saturated?)

Sample description:

Compound Type Concentration
2-Pyridinylmethanol 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
9 7.898 7.827 9.894 0 0 0
10 0 7.379 0 5.28 0 0
11 0 0 7.518 0 0 0
12 0 0 0 8.477 0 0
13 0 0 0 0 4.518 11.8
14 0 0 0 0 0 4.518

Spectra

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

Help

To zoom into a region, draw a box around it.
Hover over the x/y-axis and use mouse-wheel to zoom in/out.
Hover over the x/y-axis hold down left-button to move around the spectra.
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PPM Amplitude Peak Type
1.0 standard
0.130673 standard
0.146874 standard
0.149583 standard
0.133756 standard
0.241958 standard
0.263396 standard
0.135829 standard
0.156522 standard
0.150429 standard
0.121844 standard
0.258644 standard
0.258643 standard
1.0 standard
0.0739291 standard
0.098232 standard
0.264122 standard
0.206817 standard
0.375794 standard
0.285316 standard
0.0705781 standard
0.103244 standard
0.052911 standard
0.26337 standard
0.207722 standard
1.0 standard
0.094342 standard
0.127334 standard
0.18865 standard
0.20108 standard
0.189792 standard
0.346206 standard
0.229809 standard
0.142125 standard
0.112645 standard
0.067187 standard
0.277773 standard
0.238517 standard
1.0 standard
0.104109 standard
0.134914 standard
0.167262 standard
0.319137 standard
0.328729 standard
0.204083 standard
0.151668 standard
0.125839 standard
0.0783692 standard
0.273766 standard
0.245208 standard
1.0 standard
0.107191 standard
0.136807 standard
0.164019 standard
0.291307 standard
0.321892 standard
0.19446 standard
0.153399 standard
0.129928 standard
0.082621 standard
0.272125 standard
0.246713 standard
1.0 standard
0.109699 standard
0.138098 standard
0.162087 standard
0.191355 standard
0.218953 standard
0.315685 standard
0.186734 standard
0.154366 standard
0.132963 standard
0.086236 standard
0.270773 standard
0.247829 standard
1.0 standard
0.122115 standard
0.141624 standard
0.156297 standard
0.14501 standard
0.221787 standard
0.285597 standard
0.156242 standard
0.155794 standard
0.145051 standard
0.105188 standard
0.261723 standard
0.255916 standard
1.0 standard
0.126156 standard
0.143123 standard
0.154191 standard
0.13914 standard
0.231811 standard
0.27448 standard
0.14663 standard
0.155156 standard
0.147855 standard
0.112518 standard
0.258642 standard
0.258641 standard
1.0 standard
0.12754 standard
0.144375 standard
0.152662 standard
0.137175 standard
0.236747 standard
0.268918 standard
0.141999 standard
0.155048 standard
0.149553 standard
0.116371 standard
0.258693 standard
0.258693 standard
1.0 standard
0.128389 standard
0.14527 standard
0.151941 standard
0.136178 standard
0.239914 standard
0.265616 standard
0.139278 standard
0.154304 standard
0.149861 standard
0.118727 standard
0.258595 standard
0.258594 standard
1.0 standard
0.130673 standard
0.146875 standard
0.149584 standard
0.133757 standard
0.241958 standard
0.263396 standard
0.135829 standard
0.156523 standard
0.15043 standard
0.121844 standard
0.258644 standard
0.258644 standard
1.0 standard
0.130825 standard
0.147754 standard
0.150109 standard
0.133569 standard
0.243458 standard
0.261842 standard
0.134832 standard
0.154966 standard
0.149649 standard
0.122789 standard
0.2587 standard
0.2587 standard
1.0 standard
0.131489 standard
0.147971 standard
0.14911 standard
0.133427 standard
0.243708 standard
0.261202 standard
0.134387 standard
0.154684 standard
0.14926 standard
0.124401 standard
0.258675 standard
0.258675 standard
1.0 standard
0.132207 standard
0.148438 standard
0.148359 standard
0.13205 standard
0.244562 standard
0.260651 standard
0.132791 standard
0.155989 standard
0.149541 standard
0.124696 standard
0.25856 standard
0.25856 standard
1.0 standard
0.132108 standard
0.147814 standard
0.147816 standard
0.132115 standard
0.245408 standard
0.259715 standard
0.132325 standard
0.155815 standard
0.150083 standard
0.125075 standard
0.258716 standard
0.258716 standard
1.0 standard
0.132122 standard
0.148346 standard
0.148347 standard
0.132128 standard
0.249201 standard
0.255978 standard
0.13043 standard
0.153965 standard
0.151235 standard
0.126995 standard
0.258708 standard
0.258709 standard
1.0 standard
0.131988 standard
0.149059 standard
0.14916 standard
0.132199 standard
0.249404 standard
0.255841 standard
0.130325 standard
0.153684 standard
0.151084 standard
0.127062 standard
0.258769 standard
0.25877 standard
1.0 standard
0.132135 standard
0.149529 standard
0.149529 standard
0.132137 standard
0.251295 standard
0.253791 standard
0.129901 standard
0.152506 standard
0.151509 standard
0.12863 standard
0.258668 standard
0.258656 standard
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