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)

4-Ethoxyphenol

Simulation outputs:

InChI=1S/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.02849
Temperature 298 K
pH 7.4
InChI InChI=1S/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3
Note 1 higher field

Sample description:

Compound Type Concentration
4-Ethoxyphenol Solute 75uM
DSS Reference 15uM
bis-Tris-d19 Buffer 11mM
NaCl . 150mM
NaN3 . 0.04%.
Na Formate . 200uM
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Spin System Matrix

11 12 13 14 15 16 17 18 19
11 1.338 -14.0 -14.0 7.374 7.374 0 0 0 0
12 0 1.338 -14.0 7.374 7.374 0 0 0 0
13 0 0 1.338 7.374 7.374 0 0 0 0
14 0 0 0 4.063 -14.0 0 0 0 0
15 0 0 0 0 4.063 0 0 0 0
16 0 0 0 0 0 6.921 1.708 8.553 0.829
17 0 0 0 0 0 0 6.922 1.087 8.553
18 0 0 0 0 0 0 0 6.856 1.821
19 0 0 0 0 0 0 0 0 6.86

Spectra

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

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PPM Amplitude Peak Type
0.511745 standard
1.00086 standard
0.511602 standard
0.175374 standard
0.504356 standard
0.50437 standard
0.175428 standard
0.26995 standard
0.400842 standard
0.37434 standard
0.58611 standard
0.364536 standard
0.15886 standard
0.368808 standard
0.209143 standard
0.0750931 standard
0.187228 standard
0.165863 standard
0.0506462 standard
1.0 standard
0.195822 standard
0.426083 standard
0.231751 standard
0.082954 standard
0.216938 standard
0.200147 standard
0.064034 standard
1.0 standard
0.0267551 standard
0.245797 standard
0.518655 standard
0.279596 standard
0.098662 standard
0.264052 standard
0.249282 standard
0.081312 standard
0.041337 standard
0.0414282 standard
1.0 standard
0.0416161 standard
0.0415883 standard
0.284294 standard
0.59439 standard
0.318684 standard
0.112251 standard
0.30308 standard
0.287516 standard
0.0946005 standard
0.053276 standard
0.0527511 standard
0.0536601 standard
1.0 standard
0.0544431 standard
0.0543532 standard
0.053994 standard
0.330089 standard
0.681984 standard
0.362412 standard
0.127732 standard
0.34595 standard
0.332971 standard
0.109669 standard
0.0679014 standard
0.067039 standard
0.0644141 standard
0.993822 standard
1.0 standard
0.0643281 standard
0.0677903 standard
0.0688115 standard
0.506735 standard
1.00009 standard
0.513298 standard
0.174568 standard
0.499859 standard
0.503976 standard
0.174622 standard
0.19587 standard
0.796053 standard
0.832726 standard
0.198272 standard
0.510705 standard
1.0 standard
0.510227 standard
0.174972 standard
0.501026 standard
0.504845 standard
0.174794 standard
0.253563 standard
0.222814 standard
0.627721 standard
0.700403 standard
0.266531 standard
0.510536 standard
1.00038 standard
0.511207 standard
0.17508 standard
0.50346 standard
0.503264 standard
0.175063 standard
0.272514 standard
0.522689 standard
0.639213 standard
0.312676 standard
0.512374 standard
1.0006 standard
0.512375 standard
0.175754 standard
0.504971 standard
0.504812 standard
0.175665 standard
0.271243 standard
0.440221 standard
0.609862 standard
0.34245 standard
0.511475 standard
1.00086 standard
0.511874 standard
0.175427 standard
0.502443 standard
0.503523 standard
0.175495 standard
0.269744 standard
0.400538 standard
0.374057 standard
0.585662 standard
0.364255 standard
0.511111 standard
1.0 standard
0.511639 standard
0.175136 standard
0.50361 standard
0.504147 standard
0.175365 standard
0.221253 standard
0.259969 standard
0.219176 standard
0.372099 standard
0.331219 standard
0.569585 standard
0.380189 standard
0.510578 standard
1.0 standard
0.510409 standard
0.175131 standard
0.503082 standard
0.501577 standard
0.174915 standard
0.217668 standard
0.252416 standard
0.217136 standard
0.168523 standard
0.352876 standard
0.314696 standard
0.5543 standard
0.387066 standard
0.509704 standard
1.0 standard
0.510616 standard
0.174926 standard
0.502986 standard
0.500496 standard
0.175148 standard
0.210704 standard
0.241729 standard
0.218978 standard
0.176446 standard
0.330262 standard
0.300481 standard
0.55298 standard
0.392303 standard
0.510972 standard
1.0 standard
0.510553 standard
0.175241 standard
0.502847 standard
0.503695 standard
0.174869 standard
0.205481 standard
0.216318 standard
0.225467 standard
0.192026 standard
0.271005 standard
0.288109 standard
0.279485 standard
0.543428 standard
0.398809 standard
0.510301 standard
1.0 standard
0.511233 standard
0.17482 standard
0.502705 standard
0.503692 standard
0.17523 standard
0.202648 standard
0.208328 standard
0.230588 standard
0.265655 standard
0.273183 standard
0.272131 standard
0.535734 standard
0.403249 standard
0.510043 standard
1.0 standard
0.510317 standard
0.175165 standard
0.502533 standard
0.501618 standard
0.175224 standard
0.20195 standard
0.182203 standard
0.205794 standard
0.237322 standard
0.271036 standard
0.262734 standard
0.263075 standard
0.533243 standard
0.405113 standard
0.511201 standard
1.0 standard
0.511201 standard
0.175226 standard
0.503725 standard
0.503682 standard
0.174353 standard
0.189224 standard
0.298552 standard
0.308836 standard
0.234506 standard
0.506761 standard
0.410297 standard
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