Guided Ideographic Spin System Model Optimization

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Mixture Simulation

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Simulation: simulation_1

BMRB entry

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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-Hydroxyethylacetylene

Simulation outputs:

InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2 Parameter Value
Field strength 499.84(MHz)
RMSD of the fit 0.01702
Temperature 298 K
pH 7.4
InChI InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2
Note 1 9,10?7,8
Note 2 missing peak 6 (1.5?)
Note 3 2.01 ppm @
Note 4 http://www.chem.wisc.edu/areas/reich/nmr/h-data/hdata.htm

Sample description:

Compound Type Concentration
3-butyn-1-ol Solute 100mM
D2O Solvent 100%
sodium phosphate Buffer 50mM
sodium azide Cytocide 500uM
DSS Reference 500uM
Show/Hide Spin System Matrix

Spin System Matrix

9 10 7 8 6
9 3.689 -12.0 6.264 6.222 0
10 0 3.689 5.173 7.038 0
7 0 0 2.431 -12.0 0
8 0 0 0 2.431 0
6 0 0 0 0 2.01

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
2.01 1.0 standard
2.41866 0.511614 standard
2.43093 0.84891 standard
2.44334 0.514058 standard
3.67649 0.514202 standard
3.68884 0.85879 standard
3.70118 0.51399 standard
2.01001 1.0 standard
2.27357 0.306234 standard
2.41663 0.76369 standard
2.57477 0.55015 standard
3.54498 0.540291 standard
3.70339 0.763485 standard
3.84713 0.306917 standard
2.01 1.0 standard
2.32447 0.379784 standard
2.42359 0.834225 standard
2.52933 0.553279 standard
3.59044 0.545957 standard
3.69623 0.835235 standard
3.79535 0.385201 standard
2.01 1.0 standard
2.35168 0.419364 standard
2.42653 0.851557 standard
2.50567 0.55209 standard
3.61416 0.545918 standard
3.69326 0.851488 standard
3.76811 0.42419 standard
2.01 1.0 standard
2.36074 0.431801 standard
2.42737 0.854633 standard
2.49763 0.550008 standard
3.62215 0.545122 standard
3.69241 0.854308 standard
3.7591 0.435763 standard
2.01 1.0 standard
2.36786 0.441646 standard
2.42801 0.85664 standard
2.49119 0.548279 standard
3.62865 0.54479 standard
3.69178 0.856376 standard
3.75187 0.445912 standard
2.01 1.0 standard
2.39982 0.480984 standard
2.43019 0.858639 standard
2.46149 0.535291 standard
3.65829 0.533111 standard
3.68959 0.857793 standard
3.71996 0.484806 standard
2.01 1.0 standard
2.41033 0.502387 standard
2.43067 0.858071 standard
2.45147 0.521207 standard
3.66836 0.520759 standard
3.68911 0.856581 standard
3.7095 0.504519 standard
2.01 1.0 standard
2.41553 0.510519 standard
2.43083 0.857957 standard
2.44637 0.513638 standard
3.67341 0.51425 standard
3.68895 0.856445 standard
3.7043 0.51308 standard
2.01 1.0 standard
2.41866 0.511603 standard
2.43093 0.848833 standard
2.44334 0.514049 standard
3.67649 0.514193 standard
3.68884 0.858714 standard
3.70118 0.51398 standard
2.01 1.0 standard
2.42074 0.51061 standard
2.43094 0.857841 standard
2.44126 0.514117 standard
3.67847 0.513755 standard
3.68884 0.856543 standard
3.69909 0.513751 standard
2.01 1.0 standard
2.42218 0.512718 standard
2.43099 0.851784 standard
2.43987 0.513948 standard
3.67996 0.51344 standard
3.68884 0.859915 standard
3.69761 0.51351 standard
2.01 1.0 standard
2.42277 0.512535 standard
2.431 0.869481 standard
2.43928 0.513948 standard
3.68055 0.513328 standard
3.68884 0.853721 standard
3.69701 0.513323 standard
2.01 1.0 standard
2.42327 0.512278 standard
2.43099 0.855854 standard
2.43878 0.513887 standard
3.68105 0.513068 standard
3.68884 0.856969 standard
3.69647 0.514832 standard
2.01 1.0 standard
2.42416 0.511866 standard
2.43105 0.870809 standard
2.43789 0.514095 standard
3.68189 0.514644 standard
3.68878 0.857645 standard
3.69562 0.5127 standard
2.01 1.0 standard
2.42456 0.511793 standard
2.43105 0.859709 standard
2.43749 0.514275 standard
3.68229 0.514842 standard
3.68879 0.856504 standard
3.69528 0.514639 standard
2.01 1.0 standard
2.42485 0.511424 standard
2.43105 0.848492 standard
2.4372 0.514167 standard
3.68258 0.514678 standard
3.68879 0.856222 standard
3.69493 0.512251 standard
2.01 1.0 standard
2.42545 0.511001 standard
2.43105 0.875413 standard
2.43665 0.511007 standard
3.68318 0.514948 standard
3.68873 0.862113 standard
3.69438 0.514603 standard
2.01 1.0 standard
2.42629 0.513997 standard
2.43105 0.839671 standard
2.43581 0.514002 standard
3.68397 0.514599 standard
3.68873 0.853094 standard
3.69349 0.514737 standard
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