Spectral Similarity Search based on
20,000,000 Structures
downloadable from the INTERNET
using CSEARCH - Technology


Description of Request


Please cite this service as:

   W. Robien; http://c13nmr.at/similar/eval.php    

Automatic Resubmit:

Multiplicity omitted

  Request submitted via: 

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  Requested by: 
    test@test123.abc.info   

  Requested on: 
    2021:05:19 at 19:08   


This page will be kept for 30 days here

  Name of Project: 
    Test1   

  Comment: 
    Dereplication-engine   

  Name of Compound: 
    Propionic_acid,ethylester
    400MHz   



Summary of Supplied Data


Peaklist given - consists of 5 Lines




 Line number 

 Chemical Shift (ppm) 

 Multiplicity 

 Hydrogens 

 Deviation (ppm) 
  1 
  174.00 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  2 
  60.00 
 ? 
 C or CH or CH2 or CH3  
  2.50 
  3 
  27.00 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  4 
  14.00 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  5 
  9.00 
 ? 
 C or CH or CH2 or CH3  
  3.00 


Spectrum





 Additional Constraints given 

Any range more than 2*deviation (ppm) away from a query shiftvalue
remains without line(s) in reference compounds

 Minimum number of signals in reference compounds: 
3
 Maximum number of signals in reference compounds: 
7

Constraint from molecular weight already applied during search

 Lower limit for molecular weight: 
85.00
 Upper limit for molecular weight: 
120.00
 N  
 Element must be absent  
 O  
 Element must be present 
 P  
 Element must be absent  
 S  
 Element must be absent  
 F  
 Element must be absent  
 Cl  
 Element must be absent  
 Br  
 Element must be absent  
 I  
 Element must be absent  
 other 
 Element must be absent  


 Elemental Composition of Reference Structures 
 Total number of reference compounds: 
20,000,000
 Compounds containing:  N  
 19,179,234 
 Compounds containing:  O  
 17,609,640 
 Compounds containing:  P  
 14,598 
 Compounds containing:  S  
 4,210,115 
 Compounds containing:  F  
 3,311,410 
 Compounds containing:  Cl  
 1,528,131 
 Compounds containing:  Br  
 662,509 
 Compounds containing:  I  
 50,080 
 Compounds containing:  other 
 60,083 


 Available entries at each Screening-Step 
  Total number of entries: 
    20,000,000  
  Applying requested elemental composition: 
    510,515   entries remain  
  Applying requested number of signals: 
    16,134   entries remain  





Entries per line found out of 16,134 compounds

 Line number 

 Chemical Shift (ppm) 

 Multiplicity 

 Deviation (ppm) 

 Entries found 

 Evaluation result 
  1 
  174.00 
 ? 
  3.00 
 1,572 
 Impurity ?  
  2 
  60.00 
 ? 
  2.50 
 2,891 
 Unspecific line  
  3 
  27.00 
 ? 
  3.00 
 5,086 
 Unspecific line  
  4 
  14.00 
 ? 
  3.00 
 3,842 
 Unspecific line  
  5 
  9.00 
 ? 
  3.00 
 2,625 
 Unspecific line  




Spectrum


 Number of coincident lines versus number of entries 

 Number of coincident lines 
5 Lines given


 Number of entries 

 Further Processing 
  5 
 7 
 Selected for detailled analysis 
  4 
 131 
 Selected for detailled analysis 
  3 
 798 
 Selected for detailled analysis 
  2 
 3,293 
 Selected for detailled analysis 
  1 
 6,477 
   

 

Best 13 Proposals shown for Compound: Propionic_acid,ethylester::400MHz


   3.49 - 3.49ppm  
    1x found   
   LAWCUGGFTNCCKX   
 
      
   5.25 - 5.25ppm  
    1x found   
   CRVCBHWPBDXCDX   
 
      
   6.04 - 6.04ppm  
    1x found   
   ODZSNSOKRZBPDY   
 
      
   6.82 - 6.90ppm  
    2x found   
   GQIWAJFJHVXXBY   
 
      
   8.26 - 8.26ppm  
    1x found   
   LSONYXQSJHZPCV   
 
      
   8.43 - 8.43ppm  
    1x found   
   GTUSACQZTIXZFX   
 
      
   8.65 - 8.65ppm  
    1x found   
   WQZCEYRBPLRVQT   
 
      
   8.75 - 8.75ppm  
    1x found   
   QIJHBLJRPKBWEU   
 
      
   9.45 - 9.45ppm  
    1x found   
   HUZIABIIKFXMOH   
 
      
   9.47 - 9.47ppm  
    1x found   
   RINCXYDBBGOEEQ   
 
      
   9.51 - 9.51ppm  
    1x found   
   WPNREIWMCOZWLX   
 
      
   9.51 - 9.51ppm  
    1x found   
   LNDNUFLSISIDOD   
 
      
   9.56 - 9.56ppm  
    1x found   
   ZOUPILGYBSRVKU   
 
      



4,229 Structure proposals found for your C-NMR Spectrum



438 Entries will be shown because of your selection of additional constraints


 Similarity 
(ppm)		  Structure Diagram   Molecular Formula 
Molecular Weight		  InChIkey   Experimental Data 
 in CSEARCH 

 Proposal #1 



  3.49 

Details 		Structure diagram  C5H8O3 

MWT = 116.055 		 Proposal #1 

Structure-ID: 18,262,813

 LAWCUGGFTNCCKX-SRBOSORUBI 		  

 Proposal #2 



  5.25 

Details 		Structure diagram  C4H4O4 

MWT = 116.044 		 Proposal #2 

Structure-ID: 627,828

 CRVCBHWPBDXCDX-UHFFFAOYAF 		  

 Proposal #3 



  6.04 

Details

Different pattern		 Structure diagram  C6H8O2 

MWT = 112.066 		 Proposal #3 

Structure-ID: 18,263,141

 ODZSNSOKRZBPDY-LJJLCWGRBL 		  

 Proposal #4 



  6.82 

Details

Different pattern		 Structure diagram  C5H8O3 

MWT = 116.055 		 Proposal #4 

Structure-ID: 3,277,468

 GQIWAJFJHVXXBY-QWWZWVQMBW 		  

 Proposal #5 



  6.90 

Details

Different pattern		 Structure diagram  C5H8O3 

MWT = 116.055 		 Proposal #5 

Structure-ID: 3,277,470

 GQIWAJFJHVXXBY-IUYQGCFVBG 		  

 Proposal #6 



  8.26 

Details

Different pattern		 Structure diagram  C5H6O3 

MWT = 114.055 		 Proposal #6 

Structure-ID: 627,804

 LSONYXQSJHZPCV-UHFFFAOYAP 		  

 Proposal #7 



  8.43 

Details

Different pattern		 Structure diagram  C4H6O3 

MWT = 102.044 		 Proposal #7 

Structure-ID: 17,071,481

 GTUSACQZTIXZFX-UHFFFAOYAS 		  

 Proposal #8 



  8.65 

Details

Different pattern		 Structure diagram  C7H10O 

MWT = 110.077 		 Proposal #8 

Structure-ID: 654,774

 WQZCEYRBPLRVQT-UHFFFAOYAN 		  

 Proposal #9 



  8.75 

Details

Different pattern		 Structure diagram  C5H8O2 

MWT = 100.055 		 Proposal #9 

Structure-ID: 17,071,769

 QIJHBLJRPKBWEU-UHFFFAOYAP 		  

 Proposal #10 



  9.45 

Details

Different pattern		 Structure diagram  C6H10O 

MWT = 98.066 		 Proposal #10 

Structure-ID: 17,071,790

 HUZIABIIKFXMOH-UHFFFAOYAZ 		  

 Proposal #11 



  9.47 

Details 		Structure diagram  C4H4O3 

MWT = 101.044 		 Proposal #11 

Structure-ID: 7,029,234

 RINCXYDBBGOEEQ-MICDWDOJEO 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #12 



  9.51 

Details 		Structure diagram  C6H8O 

MWT = 96.066 		 Proposal #12 

Structure-ID: 16,814,789

 WPNREIWMCOZWLX-UHFFFAOYAR 		  

 Proposal #13 



  9.51 

Details

Different pattern		 Structure diagram  C5H8O3 

MWT = 116.055 		 Proposal #13 

Structure-ID: 760,473

 LNDNUFLSISIDOD-UHFFFAOYAZ 		  

 Proposal #14 



  9.56 

Details

Different pattern		 Structure diagram  C5H8O2 

MWT = 100.055 		 Proposal #14 

Structure-ID: 17,071,377

 ZOUPILGYBSRVKU-UHFFFAOYAV 		  



Detailled Analysis



Structure Proposal #1

 Structure 
 Similarity Measure 
Structure

Deviation = 3.49 ppm
Similarity = 80 %

C5H8O3

MWT = 116.06

  Search Web for this structure:  

LAWCUGGFTNCCKX

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #2

 Structure 
 Similarity Measure 
Structure

Deviation = 5.25 ppm
Similarity = 88 %

C4H4O4

MWT = 116.04

  Search Web for this structure:  

CRVCBHWPBDXCDX

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #3

 Structure 
 Similarity Measure 
Structure

Deviation = 6.04 ppm
Similarity = 60 %
(Different pattern)

C6H8O2

MWT = 112.07

  Search Web for this structure:  

ODZSNSOKRZBPDY

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #4

 Structure 
 Similarity Measure 
Structure

Deviation = 6.82 ppm
Similarity = 50 %
(Different pattern)

C5H8O3

MWT = 116.06

  Search Web for this structure:  

GQIWAJFJHVXXBY

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
2D Structure Representation
 2D Matching Map 
Structure
2D Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #5

 Structure 
 Similarity Measure 
Structure

Deviation = 6.90 ppm
Similarity = 40 %
(Different pattern)

C5H8O3

MWT = 116.06

  Search Web for this structure:  

GQIWAJFJHVXXBY

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
2D Structure Representation
 2D Matching Map 
Structure
2D Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #6

 Structure 
 Similarity Measure 
Structure

Deviation = 8.26 ppm
Similarity = 50 %
(Different pattern)

C5H6O3

MWT = 114.06

  Search Web for this structure:  

LSONYXQSJHZPCV

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #7

 Structure 
 Similarity Measure 
Structure

Deviation = 8.43 ppm
Similarity = 67 %
(Different pattern)

C4H6O3

MWT = 102.04

  Search Web for this structure:  

GTUSACQZTIXZFX

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #8

 Structure 
 Similarity Measure 
Structure

Deviation = 8.65 ppm
Similarity = 60 %
(Different pattern)

C7H10O

MWT = 110.08

  Search Web for this structure:  

WQZCEYRBPLRVQT

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #9

 Structure 
 Similarity Measure 
Structure

Deviation = 8.75 ppm
Similarity = 50 %
(Different pattern)

C5H8O2

MWT = 100.06

  Search Web for this structure:  

QIJHBLJRPKBWEU

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #10

 Structure 
 Similarity Measure 
Structure

Deviation = 9.45 ppm
Similarity = 58 %
(Different pattern)

C6H10O

MWT = 98.07

  Search Web for this structure:  

HUZIABIIKFXMOH

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #11

 Structure 
 Similarity Measure 
Structure

Deviation = 9.47 ppm
Similarity = 100 %

C4H4O3

MWT = 101.04

  Search Web for this structure:  

RINCXYDBBGOEEQ

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #12

 Structure 
 Similarity Measure 
Structure

Deviation = 9.51 ppm
Similarity = 88 %

C6H8O

MWT = 96.07

  Search Web for this structure:  

WPNREIWMCOZWLX

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #13

 Structure 
 Similarity Measure 
Structure

Deviation = 9.51 ppm
Similarity = 25 %
(Different pattern)

C5H8O3

MWT = 116.06

  Search Web for this structure:  

LNDNUFLSISIDOD

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #14

 Structure 
 Similarity Measure 
Structure

Deviation = 9.56 ppm
Similarity = 63 %
(Different pattern)

C5H8O2

MWT = 100.06

  Search Web for this structure:  

ZOUPILGYBSRVKU

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Summary of the 2 most frequently occurring parent ring systems
within the 2 best-fitting entries




Occurence:

1 in 2		 Structure
Occurence:

1 in 2		 Structure


Summary of Processing


 Checking existence of data and counting them: 
20,000,000 entries in 0.586 seconds 
  Applying restraints from elemental composition:  
  6.288 seconds, 510,515 entries remain  
  Applying restraints from number of signals:  
  0.446 seconds, 16,134 entries remain  
 Searching 299,998,280 chemical shift values line-per-line: 
  5.103 seconds 
 Best 4,229 entries selected for analysis: 
  0.567 seconds 
 Ranking of 4,229 entries by similarity: 
  49.518 seconds 
 Deviation of best match: 
  3.49 ppm 
 Creating table and linking 4,229 structures to 475,803 INCHIKEY-pages: 
  0.137 seconds 
  Detailled Analysis of 14 structures including graphical representation:  
  1.426 seconds 
 Analysis of 2 structures for common parent ring systems: 
  0.007 seconds 
 Total CPU-usage: 
  64.253 seconds 
 Data transferred from disk: 
 1,234 MBytes out of 290,546 MBytes
 Program version: 
 20200916_2-3D-zip/00
 Machine: 
 I9-9900K / 16x3.60GHz 


Page written by Wolfgang Robien using CSEARCH-Technology
Page written on 2021:05:19 at 19:08
Page finished on 2021:05:19 at 19:11

Have a nice day !