Detailed Analysis of 13C-NMR published in Molecules


See Molecules,26,11,3413(2021)






Citation, Compound and Link to Publication

Published Data as given in the Literature

Deviation between Prediction and Experiment

CSEARCH-Robot-Referee recommends

Comment

Unpublished material - not contained in Molecules,26,11,3413(2021)

Molecules,6,253(2001)
Compound 2
Reject
  • Incomplete spectral data
  • Ring carbons given as range (119.3-135)
Molecules,6,253(2001)
Compound 3
Reject
  • Incomplete spectral data
  • Ring carbons given as range (132-136)
  • Me-groups at 42.6/45.2 ppm !
Molecules,6,253(2001)
Compound 4
Reject
  • Incomplete spectral data
  • Ring carbons given as range (133.58-136.75)
  • Isopropyl-group at 40.31/46.65 ppm !

Unpublished material - not contained in Molecules,26,11,3413(2021)

Molecules,11,959(2006)
Compound 6
Minor Revision
  • Numbering according to nomenclature
  • Assignment error

Unpublished material - not contained in Molecules,26,11,3413(2021)

Molecules,12,328(2007)
Compound KSR1
Major Revision
  • Severe assignment problem in the aglycone-part
  • 3 carbons show poor prediction
  • Problems despite DQF-COSY, DEPT, HMQC and HMBC-spectra
  • Maybe the reprocessing of the original experimental data might be helpful
  • See also Compound 1 in Turk.J.Chem.,28,751(2004)

Unpublished material - not contained in Molecules,26,11,3413(2021)

Molecules,12,1101(2007)
Compound 13
Major Revision
  • Numbering according to nomenclature
  • Assignment errors
  • Numbering counterclockwise/shiftvalues clockwise

Unpublished material - not contained in Molecules,26,11,3413(2021)

Molecules,12,2193(2007)
Compound 5c
Reject
  • Signals only partially assigned
  • Assignment of remaining shiftvalues unclear
  • No J(CP) given
Molecules,12,2193(2007)
Compound 5h
Reject
  • Signals only partially assigned
  • Assignment of remaining shiftvalues unclear
  • No J(CP) given

Data for Figure 10 in Molecules,26,11,3413(2021)

Molecules,15,7106(2010)
Compound 3
Major Revision
  • Signal assignment wrong
  • Data of 2 rings exchanged
  • After first correction an additional assignment error becomes visible
  • 3 Chemical shift values are still missing

Data for Figure 8 in Molecules,26,11,3413(2021)

Molecules,16,5062(2011)
Compound 11
Minor Revision
  • Assignment error

Data for Figure 5/middle in Molecules,26,11,3413(2021)

Molecules,17,14449(2012)
Compound
Minor Revision
  • Assignment errors and possible typos

Data for Figure 12 in Molecules,26,11,3413(2021)

Molecules,18,7436(2013)
Compound 8
Minor Revision
  • Structure evision
Revised structure - see discussion in paper

Data for Figure 5/left in Molecules,26,11,3413(2021)

Molecules,18,15064(2013)
Compound 13
Reject
  • Excellent presentation of data
  • Rare case of a publication with complete numbering of atoms
  • High probability for a typo showing the need for a more automatic data transfer
  • 132.2 instead of 32.2 assumed

Data for Figure 1 in Molecules,26,11,3413(2021)

Molecules,19,507(2014)
Compound 4
Minor Revision
  • Data fit to compound 4 (1H and 13C)
Molecules,19,507(2014)
Compound 5
Reject
  • 13C-Data from compound 4 used again
  • Same 13C-data used twice
  • 1H-data correct

Data for Figure 5/right in Molecules,26,11,3413(2021)

Molecules,19,3973(2014)
Compound 5
Major Revision
  • Assignment errors and possible typos

Data for Figure 13 in Molecules,26,11,3413(2021)

Molecules,19,13147(2014)
Compound 7
Major Revision
  • Wrong structure

Revised structure

Data for Figure 6 in Molecules,26,11,3413(2021)

Molecules,19,13147(2014)
Compound 4
Reject
  • Assignment errors - maybe numbering problem
After correction

Data for Figure 7 in Molecules,26,11,3413(2021)

Molecules,20,127(2015)
Compound 1
Reject
  • Assignment errors
  • Numbering problem - rings exchanged
  • 1 Assignment problem remains after first correction

Data for Figure 2 in Molecules,26,11,3413(2021)

Molecules,20,1968(2015)
Compound 4a
Major Revision
  • Wrong signal assignment
  • Inconsistent assignment with a series of similar compounds
Molecules,20,1968(2015)
Compound 4d
Major Revision
  • Wrong signal assignment
  • Inconsistent assignment with a series of similar compounds
Molecules,20,1968(2015)
Compound 4i
Minor Revision
  • Wrong signal assignment
  • Inconsistent assignment with a series of similar compounds

Data for Figure 11 in Molecules,26,11,3413(2021)

Molecules,20,4410(2015)
Benzophenone-Derivative
Reject
  • Wrong structure drawing
  • Wrong numbering of atoms
  • Compound name inconsistent witb structure drawing
  • Wrong signal assignment
  • Missing line caused by wrong assignment
  • Structure already partly corrected for this evaluation!

Proposed assignment using text-book based knowledge

Data for Figure 9 in Molecules,26,11,3413(2021)

Molecules,20,5438(2015)
Compound OH-1
Minor Revision
  • Assignment error

Data for Figure 3 in Molecules,26,11,3413(2021)

Molecules,20,9309(2015)
Compound L1
Reject
  • Wrong signal assignment
  • Strange chemical shift values

Data for Figure 4 in Molecules,26,11,3413(2021)

Molecules,20,15206(2015)
Compound 51
Reject
  • Wrong signal assignment
  • Strange chemical shift values
  • Inconsistent signal assignment
Molecules,20,15206(2015)
Compound 26
Reject
  • Wrong signal assignment
  • Strange chemical shift values
  • Inconsistent signal assignment
Molecules,20,15206(2015)
Compound 34
Reject
  • Wrong signal assignment
  • Strange chemical shift values
  • Inconsistent signal assignment
Molecules,20,15206(2015)
Compound 37
Reject
  • Wrong signal assignment
  • Strange chemical shift values
  • Inconsistent signal assignment

Contained in Molecules,26,11,3413(2021) - see text

Molecules,20,17309(2015)
Compound 3
Reject
  • Excellent presentation of data
  • Rare case of a publication with complete numbering of atoms
  • Multiplicity data partially wrong - 13C-data inconsistent with 1H-data
  • No reasonable alternative structure generated - "only" assignment problem

Unpublished material - not contained in Molecules,26,11,3413(2021)

Molecules,20,17309(2015)
Compound 9
Minor Revision
  • Excellent presentation of data
  • Rare case of a publication with complete numbering of atoms
  • Dimethylolefin misassigned; compounds 6 and 7 are correct