Spectral Similarity Search based on
107,426,223 Structures
downloadable from the INTERNET
using CSEARCH - Technology


Description of Request


Please cite this service as:

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


  Request submitted via: 

Logo

  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 
 S 
 C  
  3.00 
  2 
  60.00 
 T 
 CH2  
  2.50 
  3 
  27.00 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  4 
  14.00 
 Q 
 CH3  
  3.00 
  5 
  9.00 
 P 
 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: 
107,426,223
 Compounds containing:  N  
 100,077,635 
 Compounds containing:  O  
 97,757,394 
 Compounds containing:  P  
 827,023 
 Compounds containing:  S  
 33,697,447 
 Compounds containing:  F  
 20,533,163 
 Compounds containing:  Cl  
 19,125,191 
 Compounds containing:  Br  
 7,484,459 
 Compounds containing:  I  
 1,114,581 
 Compounds containing:  other 
 1,362,837 


 Available entries at each Screening-Step 
  Total number of entries: 
    107,426,223  
  Applying requested elemental composition: 
    3,176,524   entries remain  
  Applying requested number of signals: 
    222,114   entries remain  





Entries per line found out of 222,114 compounds

 Line number 

 Chemical Shift (ppm) 

 Multiplicity 

 Deviation (ppm) 

 Entries found 

 Evaluation result 
  1 
  174.00 
 S 
  3.00 
 32,531 
 Unspecific line  
  2 
  60.00 
 T 
  2.50 
 25,468 
 Unspecific line  
  3 
  27.00 
 ? 
  3.00 
 84,656 
 Unspecific line  
  4 
  14.00 
 Q 
  3.00 
 44,188 
 Unspecific line  
  5 
  9.00 
 P 
  3.00 
 29,978 
 Unspecific line  




Spectrum


 Number of coincident lines versus number of entries 

 Number of coincident lines 
5 Lines given


 Number of entries 

 Further Processing 
  5 
 111 
 Selected for detailled analysis 
  4 
 1,417 
 Selected for detailled analysis 
  3 
 9,828 
   
  2 
 42,160 
   
  1 
 96,794 
   

 

Best 17 Proposals shown for Compound: Propionic_acid,ethylester::400MHz


   0.87 - 0.87ppm  
    3x found   
   FKRCODPIKNYEAC   
 
      
   0.87 - 0.87ppm  
    1x found   
   UPRLWNPAOPKPCE   
 
      
   0.87 - 0.87ppm  
    1x found   
   IRGLFRDZYNBBCO   
 
      
   0.87 - 0.87ppm  
    1x found   
   BYLOWVUCDFUYIQ   
 
      
   0.87 - 0.87ppm  
    1x found   
   SQKCNILPACLIRC   
 
      
   2.02 - 2.02ppm  
    1x found   
   SFAMKDPMPDEXGH   
 
      
   2.62 - 2.62ppm  
    1x found   
   OMRDZQXXMYCHBU   
 
      
   2.93 - 2.93ppm  
    1x found   
   BNJCQKCNZHKCSF   
 
      
   2.98 - 2.98ppm  
    1x found   
   ZARMDFHSJSIZKQ   
 
      
   3.16 - 3.16ppm  
    1x found   
   FOXQTCHXXJKLNK   
 
      
   3.49 - 3.49ppm  
    3x found   
   IPKMDCPNAOYUEB   
 
      
   4.01 - 4.01ppm  
    3x found   
   YNPVNLWKVZZBTM   
 
      
   4.36 - 4.36ppm  
    2x found   
   DVEFUHVVWJONKR   
 
      
   4.64 - 4.64ppm  
    3x found   
   IWTBVKIGCDZRPL   
 
      
   4.64 - 4.64ppm  
    1x found   
   FCACGIMTGMLTKJ   
 
      
   4.98 - 4.98ppm  
    3x found   
   CYVMBANVYOZFIG   
 
      
   6.77 - 6.88ppm  
    3x found   
   MDQZVJSUBKPTHG   
 
      



1,528 found for your C-NMR Spectrum



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


 Similarity 
(ppm)		  Structure Diagram   Molecular Formula 
Molecular Weight		  InChIkey 

 Proposal #1 



  0.87 

Details 		Structure diagram  C5H10O2 

MWT = 102.055 		 Proposal #1 

Structure-ID: 2,881,257

 FKRCODPIKNYEAC-UHFFFAOYAW 

 Proposal #2 



  0.87 

Details 		Structure diagram  C5H10O2 

MWT = 103.055 		 Proposal #2 

Structure-ID: 3,709,092

 FKRCODPIKNYEAC-HOSYLAQJED 

 Proposal #3 



  0.87 

Details 		Structure diagram  C5H10O2 

MWT = 103.055 		 Proposal #3 

Structure-ID: 85,271,031

 FKRCODPIKNYEAC-VMNATFBREU 

 Proposal #4 



  0.87 

Details 		Structure diagram  C5H9O2 

MWT = 101.055 		 Proposal #4 

Structure-ID: 18,145,214

 UPRLWNPAOPKPCE-UHFFFAOYAG 

 Proposal #5 



  0.87 

Details 		Structure diagram  C5H9O2 

MWT = 101.055 		 Proposal #5 

Structure-ID: 19,005,681

 IRGLFRDZYNBBCO-UHFFFAOYAO 

 Proposal #6 



  0.87 

Details 		Structure diagram  C5H8O2 

MWT = 100.055 		 Proposal #6 

Structure-ID: 26,212,372

 BYLOWVUCDFUYIQ-UHFFFAOYAU 

 Proposal #7 



  0.87 

Details 		Structure diagram  C5H9O2 

MWT = 101.055 		 Proposal #7 

Structure-ID: 3,764,581

 SQKCNILPACLIRC-UHFFFAOYAO 

 Proposal #8 



  2.02 

Details 		Structure diagram  C5H10O3 

MWT = 118.055 		 Proposal #8 

Structure-ID: 4,551,455

 SFAMKDPMPDEXGH-UHFFFAOYAK 

 Proposal #9 



  2.62 

Details 		Structure diagram  C3H8O.C2H6O 

MWT = 106.055 		 Proposal #9 

Structure-ID: 21,914,558

 OMRDZQXXMYCHBU-UHFFFAOYAI 

 Proposal #10 



  2.93 

Details 		Structure diagram  C6H11O2 

MWT = 115.066 		 Proposal #10 

Structure-ID: 102,709,334

 BNJCQKCNZHKCSF-UHFFFAOYAU 

 Proposal #11 



  2.98 

Details 		Structure diagram  C5H12O.C2H6 

MWT = 118.077 		 Proposal #11 

Structure-ID: 45,792,163

 ZARMDFHSJSIZKQ-UHFFFAOYAM 

 Proposal #12 



  3.16 

Details 		Structure diagram  C5H12.C2H6O 

MWT = 118.077 		 Proposal #12 

Structure-ID: 28,984,115

 FOXQTCHXXJKLNK-UHFFFAOYAU 

 Proposal #13 



  3.49 

Details

Different pattern		 Structure diagram  C7H14O 

MWT = 114.077 		 Proposal #13 

Structure-ID: 29,976,720

 IPKMDCPNAOYUEB-UHFFFAOYAW 

 Proposal #14 



  3.49 

Details

Different pattern		 Structure diagram  C7H14O 

MWT = 114.077 		 Proposal #14 

Structure-ID: 96,618,282

 IPKMDCPNAOYUEB-COBSHVIPBN 

 Proposal #15 



  3.49 

Details

Different pattern		 Structure diagram  C7H14O 

MWT = 114.077 		 Proposal #15 

Structure-ID: 58,108,346

 IPKMDCPNAOYUEB-RNFRBKRXBM 

 Proposal #16 



  4.01 

Details

Different pattern		 Structure diagram  C7H16O 

MWT = 116.077 		 Proposal #16 

Structure-ID: 24,932,452

 YNPVNLWKVZZBTM-SSDOTTSWBB 

 Proposal #17 



  4.01 

Details

Different pattern		 Structure diagram  C7H16O 

MWT = 116.077 		 Proposal #17 

Structure-ID: 2,959,629

 YNPVNLWKVZZBTM-UHFFFAOYAR 

 Proposal #18 



  4.01 

Details

Different pattern		 Structure diagram  C7H16O 

MWT = 116.077 		 Proposal #18 

Structure-ID: 24,932,451

 YNPVNLWKVZZBTM-ZETCQYMHBD 

 Proposal #19 



  4.36 

Details

Different pattern		 Structure diagram  C7H16O 

MWT = 116.077 		 Proposal #19 

Structure-ID: 4,632,733

 DVEFUHVVWJONKR-UHFFFAOYAO 

 Proposal #20 



  4.36 

Details

Different pattern		 Structure diagram  C7H16O 

MWT = 119.077 		 Proposal #20 

Structure-ID: 5,628,606

 DVEFUHVVWJONKR-AQNNMFFJFI 

 Proposal #21 



  4.64 

Details

Different pattern		 Structure diagram  C6H14O 

MWT = 102.066 		 Proposal #21 

Structure-ID: 19,143,410

 IWTBVKIGCDZRPL-ZCFIWIBFBO 

 Proposal #22 



  4.64 

Details

Different pattern		 Structure diagram  C6H14O 

MWT = 102.066 		 Proposal #22 

Structure-ID: 2,884,586

 IWTBVKIGCDZRPL-UHFFFAOYAP 

 Proposal #23 



  4.64 

Details

Different pattern		 Structure diagram  C6H14O 

MWT = 102.066 		 Proposal #23 

Structure-ID: 4,632,731

 IWTBVKIGCDZRPL-LURJTMIEBM 

 Proposal #24 



  4.64 

Details

Different pattern		 Structure diagram  C6H13O 

MWT = 101.066 		 Proposal #24 

Structure-ID: 50,404,314

 FCACGIMTGMLTKJ-UHFFFAOYAW 

 Proposal #25 



  4.98 

Details

Different pattern		 Structure diagram  C6H14O2 

MWT = 118.066 		 Proposal #25 

Structure-ID: 3,779,157

 CYVMBANVYOZFIG-UHFFFAOYAB 

 Proposal #26 



  4.98 

Details

Different pattern		 Structure diagram  C6H14O2 

MWT = 118.066 		 Proposal #26 

Structure-ID: 3,779,158

 CYVMBANVYOZFIG-LURJTMIEBY 

 Proposal #27 



  4.98 

Details

Different pattern		 Structure diagram  C6H14O2 

MWT = 118.066 		 Proposal #27 

Structure-ID: 3,480,926

 CYVMBANVYOZFIG-ZCFIWIBFBA 

 Proposal #28 



  6.77 

Details

Different pattern		 Structure diagram  C6H10O2 

MWT = 114.066 		 Proposal #28 

Structure-ID: 51,765,446

 MDQZVJSUBKPTHG-YFKPBYRVBH 



Detailled Analysis



Structure Proposal #1

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm
Similarity = 100 %

C5H10O2

MWT = 102.06

  Search Web for this structure:  

FKRCODPIKNYEAC


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #2

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm
Similarity = 100 %

C5H10O2

MWT = 103.06

  Search Web for this structure:  

FKRCODPIKNYEAC


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #3

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm
Similarity = 100 %

C5H10O2

MWT = 103.06

  Search Web for this structure:  

FKRCODPIKNYEAC


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #4

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm
Similarity = 100 %

C5H9O2

MWT = 101.06

  Search Web for this structure:  

UPRLWNPAOPKPCE

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #5

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm
Similarity = 100 %

C5H9O2

MWT = 101.06

  Search Web for this structure:  

IRGLFRDZYNBBCO

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #6

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm
Similarity = 100 %

C5H8O2

MWT = 100.06

  Search Web for this structure:  

BYLOWVUCDFUYIQ

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #7

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm
Similarity = 100 %

C5H9O2

MWT = 101.06

  Search Web for this structure:  

SQKCNILPACLIRC

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #8

 Structure 
 Similarity Measure 
Structure

Deviation = 2.02 ppm
Similarity = 90 %

C5H10O3

MWT = 118.06

  Search Web for this structure:  

SFAMKDPMPDEXGH

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #9

 Structure 
 Similarity Measure 
Structure

Deviation = 2.62 ppm
Similarity = 90 %

C3H8O.C2H6O

MWT = 106.06

  Search Web for this structure:  

OMRDZQXXMYCHBU

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #10

 Structure 
 Similarity Measure 
Structure

Deviation = 2.93 ppm
Similarity = 100 %

C6H11O2

MWT = 115.07

  Search Web for this structure:  

BNJCQKCNZHKCSF

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #11

 Structure 
 Similarity Measure 
Structure

Deviation = 2.98 ppm
Similarity = 86 %

C5H12O.C2H6

MWT = 118.08

  Search Web for this structure:  

ZARMDFHSJSIZKQ

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #12

 Structure 
 Similarity Measure 
Structure

Deviation = 3.16 ppm
Similarity = 79 %

C5H12.C2H6O

MWT = 118.08

  Search Web for this structure:  

FOXQTCHXXJKLNK

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #13

 Structure 
 Similarity Measure 
Structure

Deviation = 3.49 ppm
Similarity = 64 %
(Different pattern)

C7H14O

MWT = 114.08

  Search Web for this structure:  

IPKMDCPNAOYUEB


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #14

 Structure 
 Similarity Measure 
Structure

Deviation = 3.49 ppm
Similarity = 64 %
(Different pattern)

C7H14O

MWT = 114.08

  Search Web for this structure:  

IPKMDCPNAOYUEB


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #15

 Structure 
 Similarity Measure 
Structure

Deviation = 3.49 ppm
Similarity = 64 %
(Different pattern)

C7H14O

MWT = 114.08

  Search Web for this structure:  

IPKMDCPNAOYUEB


 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 #16

 Structure 
 Similarity Measure 
Structure

Deviation = 4.01 ppm
Similarity = 50 %
(Different pattern)

C7H16O

MWT = 116.08

  Search Web for this structure:  

YNPVNLWKVZZBTM


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #17

 Structure 
 Similarity Measure 
Structure

Deviation = 4.01 ppm
Similarity = 50 %
(Different pattern)

C7H16O

MWT = 116.08

  Search Web for this structure:  

YNPVNLWKVZZBTM


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #18

 Structure 
 Similarity Measure 
Structure

Deviation = 4.01 ppm
Similarity = 50 %
(Different pattern)

C7H16O

MWT = 116.08

  Search Web for this structure:  

YNPVNLWKVZZBTM


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #19

 Structure 
 Similarity Measure 
Structure

Deviation = 4.36 ppm
Similarity = 71 %
(Different pattern)

C7H16O

MWT = 116.08

  Search Web for this structure:  

DVEFUHVVWJONKR


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #20

 Structure 
 Similarity Measure 
Structure

Deviation = 4.36 ppm
Similarity = 71 %
(Different pattern)

C7H16O

MWT = 119.08

  Search Web for this structure:  

DVEFUHVVWJONKR


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #21

 Structure 
 Similarity Measure 
Structure

Deviation = 4.64 ppm
Similarity = 58 %
(Different pattern)

C6H14O

MWT = 102.07

  Search Web for this structure:  

IWTBVKIGCDZRPL


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #22

 Structure 
 Similarity Measure 
Structure

Deviation = 4.64 ppm
Similarity = 58 %
(Different pattern)

C6H14O

MWT = 102.07

  Search Web for this structure:  

IWTBVKIGCDZRPL


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #23

 Structure 
 Similarity Measure 
Structure

Deviation = 4.64 ppm
Similarity = 58 %
(Different pattern)

C6H14O

MWT = 102.07

  Search Web for this structure:  

IWTBVKIGCDZRPL


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #24

 Structure 
 Similarity Measure 
Structure

Deviation = 4.64 ppm
Similarity = 58 %
(Different pattern)

C6H13O

MWT = 101.07

  Search Web for this structure:  

FCACGIMTGMLTKJ

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #25

 Structure 
 Similarity Measure 
Structure

Deviation = 4.98 ppm
Similarity = 50 %
(Different pattern)

C6H14O2

MWT = 118.07

  Search Web for this structure:  

CYVMBANVYOZFIG

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #26

 Structure 
 Similarity Measure 
Structure

Deviation = 4.98 ppm
Similarity = 50 %
(Different pattern)

C6H14O2

MWT = 118.07

  Search Web for this structure:  

CYVMBANVYOZFIG

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #27

 Structure 
 Similarity Measure 
Structure

Deviation = 4.98 ppm
Similarity = 50 %
(Different pattern)

C6H14O2

MWT = 118.07

  Search Web for this structure:  

CYVMBANVYOZFIG

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #28

 Structure 
 Similarity Measure 
Structure

Deviation = 6.77 ppm
Similarity = 42 %
(Different pattern)

C6H10O2

MWT = 114.07

  Search Web for this structure:  

MDQZVJSUBKPTHG


 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Summary of the 1 most frequently occurring parent ring systems
within the 27 best-fitting entries




Occurence:

3 in 27		 Structure


Summary of Processing


 Checking existence of data and counting them: 
107,426,223 entries in 1.831 seconds 
  Applying restraints from elemental composition:  
  7.864 seconds, 3,176,524 entries remain  
  Applying restraints from number of signals:  
  2.866 seconds, 222,114 entries remain  
 Searching 1,956,285,417 chemical shift values line-per-line: 
  18.699 seconds 
 Best 1,528 entries selected for analysis: 
  2.686 seconds 
 Ranking of 1,528 entries by similarity: 
  73.021 seconds 
 Deviation of best match: 
  0.87 ppm 
 Creating table and linking 1,528 structures to 475,803 INCHIKEY-pages: 
  1.473 seconds 
  Detailled Analysis of 28 structures including graphical representation:  
  10.721 seconds 
 Analysis of 27 structures for common parent ring systems: 
  0.003 seconds 
 Total CPU-usage: 
  119.440 seconds 
 Data transferred from disk: 
 1,504 MBytes out of 1,695,823 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 19:12

Have a nice day !