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)

6-Chlorooxindole

Simulation outputs:

InChI=1S/C8H6ClNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.11629
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H6ClNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)
Note 1 14,15 missing (saturated?)

Sample description:

Compound Type Concentration
6-Chlorooxindole 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

12 13 14 15 16
12 7.272 7.952 0 0 0
13 0 7.108 0 0 2.01
14 0 0 3.272 15.9 0
15 0 0 0 3.275 0
16 0 0 0 0 7.059

Spectra

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

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PPM Amplitude Peak Type
1.00087 standard
0.289859 standard
0.316781 standard
0.151939 standard
0.139121 standard
0.174494 standard
0.160475 standard
0.274439 standard
0.234688 standard
1.0 standard
0.413101 standard
0.427162 standard
0.544168 standard
0.062815 standard
1.0 standard
0.358937 standard
0.349125 standard
0.328972 standard
0.262348 standard
0.402323 standard
0.04658 standard
0.088972 standard
1.0 standard
0.463085 standard
0.285916 standard
0.224793 standard
0.325545 standard
0.101158 standard
1.0 standard
0.498601 standard
0.271569 standard
0.214579 standard
0.291316 standard
0.105256 standard
1.0 standard
0.52305 standard
0.260483 standard
0.207045 standard
0.278313 standard
0.113739 standard
1.0 standard
0.262919 standard
0.357151 standard
0.178662 standard
0.210059 standard
0.177794 standard
0.308497 standard
0.192841 standard
1.00022 standard
0.27483 standard
0.332386 standard
0.15424 standard
0.120813 standard
0.19179 standard
0.167697 standard
0.291281 standard
0.213879 standard
1.00039 standard
0.281784 standard
0.323693 standard
0.150918 standard
0.128623 standard
0.183106 standard
0.163869 standard
0.283124 standard
0.224038 standard
1.00061 standard
0.286083 standard
0.318896 standard
0.151268 standard
0.134895 standard
0.177676 standard
0.161487 standard
0.277685 standard
0.230339 standard
1.00087 standard
0.289861 standard
0.316783 standard
0.151939 standard
0.139122 standard
0.174495 standard
0.160476 standard
0.274439 standard
0.234688 standard
1.00119 standard
0.291208 standard
0.314534 standard
0.151386 standard
0.140797 standard
0.173878 standard
0.161759 standard
0.272067 standard
0.23789 standard
1.00136 standard
0.292427 standard
0.314142 standard
0.15171 standard
0.142059 standard
0.17152 standard
0.159776 standard
0.271123 standard
0.239175 standard
1.00154 standard
0.292685 standard
0.312678 standard
0.15089 standard
0.141938 standard
0.171268 standard
0.160184 standard
0.270387 standard
0.240401 standard
1.00194 standard
0.297092 standard
0.314926 standard
0.15335 standard
0.145854 standard
0.17049 standard
0.160411 standard
0.268637 standard
0.242448 standard
1.0 standard
0.294101 standard
0.311584 standard
0.153992 standard
0.147007 standard
0.170469 standard
0.160664 standard
0.269997 standard
0.244542 standard
1.0 standard
0.299033 standard
0.315257 standard
0.152237 standard
0.145649 standard
0.167964 standard
0.158154 standard
0.269747 standard
0.245521 standard
1.0 standard
0.300894 standard
0.312497 standard
0.154591 standard
0.150063 standard
0.169674 standard
0.163141 standard
0.269803 standard
0.250978 standard
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