Guided Ideographic Spin System Model Optimization

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Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

BMRB entry

ALATIS cross link

Gateway cross link

Download simulation data

View entry XML

Download entry NMR-STAR

Download entry NMReDATA

External links:

NMRFAM Servers

pKa (R. Williams)

1H NMR (Hans J. Reich)

2-Propyn-1-ol

Simulation outputs:

InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01268
Temperature 298 K
pH 7.4
InChI InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2
Note 1 missing peak 5 (?)
Note 2 2.44 ppm@
Note 3 http://www.chem.wisc.edu/areas/reich/nmr/h-data/hdata.htm

Sample description:

Compound Type Concentration
Propargyl alcohol Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

6 7 5
6 4.219 -12.5 0
7 0 4.219 0
5 0 0 2.44

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.
(De)activate a spectrum by clicking on its legend.
PPM Amplitude Peak Type
2.43998 0.500001 standard
4.21938 1.0 standard
2.43998 0.500129 standard
4.21938 1.0 standard
2.43998 0.500057 standard
4.21938 1.0 standard
2.43998 0.500032 standard
4.21938 1.0 standard
2.43998 0.500025 standard
4.21938 1.0 standard
2.43998 0.500021 standard
4.21938 1.0 standard
2.43998 0.500005 standard
4.21938 1.0 standard
2.43998 0.500002 standard
4.21938 1.0 standard
2.43998 0.500001 standard
4.21938 1.0 standard
2.43998 0.500001 standard
4.21938 1.0 standard
2.43998 0.500001 standard
4.21938 1.0 standard
2.43998 0.5 standard
4.21938 1.0 standard
2.43998 0.5 standard
4.21938 1.0 standard
2.43998 0.5 standard
4.21938 1.0 standard
2.43998 0.5 standard
4.21938 1.0 standard
2.43998 0.5 standard
4.21938 1.0 standard
2.43998 0.5 standard
4.21938 1.0 standard
2.43998 0.5 standard
4.21938 1.0 standard
2.43998 0.5 standard
4.21938 1.0 standard
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