Guided Ideographic Spin System Model Optimization

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Simulation: simulation_1

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pKa (R. Williams)

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6-Chlorobenzo[d]isoxazol-3-ol

Simulation outputs:

InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10) Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.03172
Temperature 298 K
pH 7.4
InChI InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
Note 1 None

Sample description:

Compound Type Concentration
6-Chlorobenzo[d]isoxazol-3-ol 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
12 7.262 8.904 1.485
13 0 7.608 0
14 0 0 7.43

Spectra

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

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PPM Amplitude Peak Type
0.483534 standard
0.485907 standard
0.52746 standard
0.525295 standard
0.999693 standard
1.00038 standard
0.782063 standard
0.719366 standard
0.20591 standard
0.796591 standard
1.0 standard
0.906181 standard
0.268424 standard
0.301994 standard
0.717267 standard
1.0 standard
0.939566 standard
0.413361 standard
0.330289 standard
0.35593 standard
0.673797 standard
1.0 standard
0.917389 standard
0.493985 standard
0.347818 standard
0.37285 standard
0.654317 standard
1.0 standard
0.92061 standard
0.905148 standard
0.521405 standard
0.36247 standard
0.386782 standard
0.589223 standard
0.641321 standard
1.00001 standard
0.927378 standard
0.894567 standard
0.544047 standard
0.430676 standard
0.447743 standard
0.548964 standard
0.570459 standard
1.00001 standard
0.962348 standard
0.831753 standard
0.647901 standard
0.454795 standard
0.468253 standard
0.538001 standard
0.55066 standard
1.0 standard
0.974346 standard
0.809008 standard
0.684679 standard
0.473004 standard
0.483861 standard
0.531392 standard
0.54015 standard
1.00016 standard
0.98035 standard
0.80043 standard
0.706218 standard
0.483245 standard
0.48563 standard
0.53588 standard
0.53375 standard
1.0 standard
1.0 standard
0.794746 standard
0.718941 standard
0.483533 standard
0.485907 standard
0.527461 standard
0.525295 standard
0.999693 standard
1.00038 standard
0.782058 standard
0.719361 standard
0.490563 standard
0.493135 standard
0.538726 standard
0.536593 standard
1.00026 standard
1.00026 standard
0.79245 standard
0.737684 standard
0.502304 standard
0.504414 standard
0.527714 standard
0.525465 standard
1.00025 standard
1.00025 standard
0.782318 standard
0.731726 standard
0.482078 standard
0.484542 standard
0.515274 standard
0.512969 standard
1.00008 standard
1.00008 standard
0.767686 standard
0.721056 standard
0.482702 standard
0.485161 standard
0.512426 standard
0.510108 standard
1.00079 standard
1.00079 standard
0.765427 standard
0.723947 standard
0.508475 standard
0.51059 standard
0.524111 standard
0.521769 standard
1.00001 standard
1.00001 standard
0.781029 standard
0.740888 standard
0.495795 standard
0.498167 standard
0.523313 standard
0.521061 standard
1.0 standard
1.0 standard
0.775763 standard
0.737822 standard
0.527073 standard
0.529159 standard
0.529161 standard
0.527075 standard
1.0014 standard
1.0014 standard
0.769535 standard
0.769534 standard
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