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)

(3-Methyl-3-oxetanyl)methanol

Simulation outputs:

InChI=1S/C5H10O2/c1-5(2-6)3-7-4-5/h6H,2-4H2,1H3 Parameter Value
Field strength 600.01(MHz)
RMSD of the fit 0.14111
Temperature 298 K
pH 7.4
InChI InChI=1S/C5H10O2/c1-5(2-6)3-7-4-5/h6H,2-4H2,1H3
Note 1 11,12 missing?

Sample description:

Compound Type Concentration
(3-Methyl-3-oxetanyl)methanol 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

8 9 10 11 12 13 14 15 16
8 1.278 -14.0 -14.0 0 0 0 0 0 0
9 0 1.278 -14.0 0 0 0 0 0 0
10 0 0 1.278 0 0 0 0 0 0
11 0 0 0 3.454 10.87 0 0 0 0
12 0 0 0 0 3.453 0 0 0 0
13 0 0 0 0 0 3.674 -14.0 0 0
14 0 0 0 0 0 0 3.674 0 0
15 0 0 0 0 0 0 0 3.674 -14.0
16 0 0 0 0 0 0 0 0 3.674

Spectra

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

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PPM Amplitude Peak Type
0.748859 standard
0.498425 standard
1.0 standard
0.744414 standard
0.508888 standard
1.0 standard
0.747741 standard
0.504009 standard
1.0 standard
0.748285 standard
0.501694 standard
1.0 standard
0.747578 standard
0.501 standard
1.0 standard
0.748612 standard
0.50111 standard
1.0 standard
0.749173 standard
0.499363 standard
1.0 standard
0.749166 standard
0.49924 standard
1.0 standard
0.749495 standard
0.499135 standard
1.0 standard
0.748291 standard
0.498452 standard
1.0 standard
0.749385 standard
0.498628 standard
1.0 standard
0.749663 standard
0.497433 standard
1.0 standard
0.750364 standard
0.498019 standard
1.0 standard
0.749969 standard
0.497123 standard
1.0 standard
0.749504 standard
0.493123 standard
1.0 standard
0.749566 standard
0.492256 standard
1.0 standard
0.749176 standard
0.491763 standard
1.0 standard
0.749375 standard
0.486488 standard
1.0 standard
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