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Unpublished material - not contained in Molecules,26,11,3413(2021)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Unpublished material - not contained in Molecules,26,11,3413(2021)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Unpublished material - not contained in Molecules,26,11,3413(2021)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Unpublished material - not contained in Molecules,26,11,3413(2021)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Unpublished material - not contained in Molecules,26,11,3413(2021)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