Spectral Similarity Search based on
177,099,966 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: 

Logo

  Requested by: 
    test@test123.abc.info   

  Requested on: 
    2021:05:19 at 19:09   


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: 
177,099,966
 Compounds containing:  N  
 166,999,717 
 Compounds containing:  O  
 162,430,971 
 Compounds containing:  P  
 974,070 
 Compounds containing:  S  
 49,407,848 
 Compounds containing:  F  
 33,953,039 
 Compounds containing:  Cl  
 22,177,188 
 Compounds containing:  Br  
 10,360,390 
 Compounds containing:  I  
 2,002,129 
 Compounds containing:  other 
 2,140,679 


 Available entries at each Screening-Step 
  Total number of entries: 
    177,099,966  
  Applying requested elemental composition: 
    5,102,397   entries remain  
  Applying requested number of signals: 
    218,318   entries remain  





Entries per line found out of 218,318 compounds

 Line number 

 Chemical Shift (ppm) 

 Multiplicity 

 Deviation (ppm) 

 Entries found 

 Evaluation result 
  1 
  174.00 
 ? 
  3.00 
 27,226 
 Impurity ?  
  2 
  60.00 
 ? 
  2.50 
 43,893 
 Unspecific line  
  3 
  27.00 
 ? 
  3.00 
 73,749 
 Unspecific line  
  4 
  14.00 
 ? 
  3.00 
 48,852 
 Unspecific line  
  5 
  9.00 
 ? 
  3.00 
 29,238 
 Unspecific line  




Spectrum


 Number of coincident lines versus number of entries 

 Number of coincident lines 
5 Lines given


 Number of entries 

 Further Processing 
  5 
 96 
 Selected for detailled analysis 
  4 
 1,495 
 Selected for detailled analysis 
  3 
 11,718 
   
  2 
 45,186 
   
  1 
 90,972 
   

 

Best 16 Proposals shown for Compound: Propionic_acid,ethylester::400MHz


   0.81 - 0.87ppm  
    3x found   
   FKRCODPIKNYEAC   
 
      
   0.81 - 0.81ppm  
    1x found   
   IRGLFRDZYNBBCO   
 
      
   0.87 - 0.87ppm  
    1x found   
   JLCVJTLAUOPPFG   
 
      
   1.75 - 1.75ppm  
    1x found   
   SSRGPASETRMVON   
 
      
   2.02 - 2.02ppm  
    1x found   
   SRWDELNQQOGFGE   
 
      
   2.85 - 2.85ppm  
    1x found   
   WZLNCRVWIKHJER   
 
      
   2.93 - 2.93ppm  
    1x found   
   VNCTWNKFZURVGF   
 
      
   3.27 - 3.27ppm  
    1x found   
   ZRKANPPNISQQGA   
 
      
   3.30 - 3.30ppm  
    4x found   
   XJFUMKLBHKVVOM   
 
      
   3.63 - 3.63ppm  
    1x found   
   SIOSIFTVQXCKHF   
 
      
   3.98 - 3.98ppm  
    1x found   
   SQWBZVNZMXUDFY   
 
      
   4.72 - 4.72ppm  
    1x found   
   BIFODGMOCCJWOI   
 
      
   5.25 - 5.25ppm  
    1x found   
   YTEGYFGYGIPBPK   
 
      
   5.61 - 5.61ppm  
    1x found   
   HIHLRSKFLUZMFZ   
 
      
   6.01 - 6.01ppm  
    1x found   
   VNLWRJLKFZXXCL   
 
      
   8.84 - 9.70ppm  
    2x found   
   XKQXOPMMXGTFOA   
 
      



1,591 found for your C-NMR Spectrum



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


 Similarity 
(ppm)		  Structure Diagram   Molecular Formula 
Molecular Weight		  InChIkey 

 Proposal #1 



  0.81 

Details 		Structure diagram  C5H10O2 

MWT = 102.055 		 Proposal #1 

Structure-ID: 6,776,925

 FKRCODPIKNYEAC-IKLDFBCSAQ 

 Proposal #2 



  0.81 

Details 		Structure diagram  C5H9O2 

MWT = 101.055 		 Proposal #2 

Structure-ID: 6,773,007

 IRGLFRDZYNBBCO-IKLDFBCSAI 

 Proposal #3 



  0.87 

Details 		Structure diagram  C5H10O2 

MWT = 107.055 		 Proposal #3 

Structure-ID: 27,004,293

 FKRCODPIKNYEAC-WNWXXORZEL 

 Proposal #4 



  0.87 

Details 		Structure diagram  C5H10O2 

MWT = 103.055 		 Proposal #4 

Structure-ID: 77,343,682

 FKRCODPIKNYEAC-WFVSFCRTET 

 Proposal #5 



  0.87 

Details 		Structure diagram  C5H9O2 

MWT = 101.055 		 Proposal #5 

Structure-ID: 35,970,584

 JLCVJTLAUOPPFG-UHFFFAOYAG 

 Proposal #6 



  1.75 

Details 		Structure diagram  C6H8O2 

MWT = 112.066 		 Proposal #6 

Structure-ID: 35,744,386

 SSRGPASETRMVON-CRCLSJGQBP 

 Proposal #7 



  2.02 

Details 		Structure diagram  C5H9O3 

MWT = 117.055 		 Proposal #7 

Structure-ID: 35,385,805

 SRWDELNQQOGFGE-UHFFFAOYAC 

 Proposal #8 



  2.85 

Details 		Structure diagram  C6H6O2 

MWT = 110.066 		 Proposal #8 

Structure-ID: 157,622,171

 WZLNCRVWIKHJER-UHFFFAOYAF 

 Proposal #9 



  2.93 

Details 		Structure diagram  C6H11O2 

MWT = 115.066 		 Proposal #9 

Structure-ID: 132,225,892

 VNCTWNKFZURVGF-UHFFFAOYAA 

 Proposal #10 



  3.27 

Details

Different pattern		 Structure diagram  C4H8O2.C2H6 

MWT = 118.066 		 Proposal #10 

Structure-ID: 12,183,409

 ZRKANPPNISQQGA-UHFFFAOYAP 

 Proposal #11 



  3.30 

Details 		Structure diagram  C6H9O2 

MWT = 113.066 		 Proposal #11 

Structure-ID: 35,252,528

 XJFUMKLBHKVVOM-RXMQYKEDBB 

 Proposal #12 



  3.30 

Details 		Structure diagram  C6H9O2 

MWT = 113.066 		 Proposal #12 

Structure-ID: 35,252,530

 XJFUMKLBHKVVOM-YFKPBYRVBJ 

 Proposal #13 



  3.30 

Details 		Structure diagram  C6H9O2 

MWT = 113.066 		 Proposal #13 

Structure-ID: 35,036,550

 XJFUMKLBHKVVOM-RXMQYKEDBB 

 Proposal #14 



  3.30 

Details 		Structure diagram  C6H9O2 

MWT = 113.066 		 Proposal #14 

Structure-ID: 35,036,552

 XJFUMKLBHKVVOM-YFKPBYRVBJ 

 Proposal #15 



  3.63 

Details 		Structure diagram  C7H6O 

MWT = 106.077 		 Proposal #15 

Structure-ID: 146,798,417

 SIOSIFTVQXCKHF-UHFFFAOYAV 

 Proposal #16 



  3.98 

Details 		Structure diagram  C7H8O 

MWT = 108.077 		 Proposal #16 

Structure-ID: 146,798,687

 SQWBZVNZMXUDFY-UHFFFAOYAX 

 Proposal #17 



  4.72 

Details

Different pattern		 Structure diagram  C6H10O2 

MWT = 114.066 		 Proposal #17 

Structure-ID: 157,518,290

 BIFODGMOCCJWOI-UHFFFAOYAP 

 Proposal #18 



  5.25 

Details

Different pattern		 Structure diagram  C6H10O2 

MWT = 114.066 		 Proposal #18 

Structure-ID: 28,087,785

 YTEGYFGYGIPBPK-UHFFFAOYAM 

 Proposal #19 



  5.61 

Details

Different pattern		 Structure diagram  C6H10O2 

MWT = 114.066 		 Proposal #19 

Structure-ID: 157,727,304

 HIHLRSKFLUZMFZ-UHFFFAOYAO 

 Proposal #20 



  6.01 

Details

Different pattern		 Structure diagram  C7H12O 

MWT = 112.077 		 Proposal #20 

Structure-ID: 157,518,275

 VNLWRJLKFZXXCL-UHFFFAOYAE 

 Proposal #21 



  8.84 

Details 		Structure diagram  C5H6O3 

MWT = 114.055 		 Proposal #21 

Structure-ID: 66,560,737

 XKQXOPMMXGTFOA-IKLDFBCSAL 

 Proposal #22 



  9.70 

Details 		Structure diagram  C5H6O3 

MWT = 114.055 		 Proposal #22 

Structure-ID: 66,560,736

 XKQXOPMMXGTFOA-UHFFFAOYAR 



Detailled Analysis



Structure Proposal #1

 Structure 
 Similarity Measure 
Structure

Deviation = 0.81 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 = 0.81 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 #3

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm
Similarity = 100 %

C5H10O2

MWT = 107.06

  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 %

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 #5

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm
Similarity = 100 %

C5H9O2

MWT = 101.06

  Search Web for this structure:  

JLCVJTLAUOPPFG

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #6

 Structure 
 Similarity Measure 
Structure

Deviation = 1.75 ppm
Similarity = 92 %

C6H8O2

MWT = 112.07

  Search Web for this structure:  

SSRGPASETRMVON

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #7

 Structure 
 Similarity Measure 
Structure

Deviation = 2.02 ppm
Similarity = 90 %

C5H9O3

MWT = 117.06

  Search Web for this structure:  

SRWDELNQQOGFGE

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #8

 Structure 
 Similarity Measure 
Structure

Deviation = 2.85 ppm
Similarity = 83 %

C6H6O2

MWT = 110.07

  Search Web for this structure:  

WZLNCRVWIKHJER

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #9

 Structure 
 Similarity Measure 
Structure

Deviation = 2.93 ppm
Similarity = 100 %

C6H11O2

MWT = 115.07

  Search Web for this structure:  

VNCTWNKFZURVGF

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #10

 Structure 
 Similarity Measure 
Structure

Deviation = 3.27 ppm
Similarity = 83 %
(Different pattern)

C4H8O2.C2H6

MWT = 118.07

  Search Web for this structure:  

ZRKANPPNISQQGA

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #11

 Structure 
 Similarity Measure 
Structure

Deviation = 3.30 ppm
Similarity = 100 %

C6H9O2

MWT = 113.07

  Search Web for this structure:  

XJFUMKLBHKVVOM

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #12

 Structure 
 Similarity Measure 
Structure

Deviation = 3.30 ppm
Similarity = 100 %

C6H9O2

MWT = 113.07

  Search Web for this structure:  

XJFUMKLBHKVVOM

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #13

 Structure 
 Similarity Measure 
Structure

Deviation = 3.30 ppm
Similarity = 100 %

C6H9O2

MWT = 113.07

  Search Web for this structure:  

XJFUMKLBHKVVOM

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #14

 Structure 
 Similarity Measure 
Structure

Deviation = 3.30 ppm
Similarity = 100 %

C6H9O2

MWT = 113.07

  Search Web for this structure:  

XJFUMKLBHKVVOM

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #15

 Structure 
 Similarity Measure 
Structure

Deviation = 3.63 ppm
Similarity = 100 %

C7H6O

MWT = 106.08

  Search Web for this structure:  

SIOSIFTVQXCKHF

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #16

 Structure 
 Similarity Measure 
Structure

Deviation = 3.98 ppm
Similarity = 100 %

C7H8O

MWT = 108.08

  Search Web for this structure:  

SQWBZVNZMXUDFY

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #17

 Structure 
 Similarity Measure 
Structure

Deviation = 4.72 ppm
Similarity = 80 %
(Different pattern)

C6H10O2

MWT = 114.07

  Search Web for this structure:  

BIFODGMOCCJWOI

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #18

 Structure 
 Similarity Measure 
Structure

Deviation = 5.25 ppm
Similarity = 67 %
(Different pattern)

C6H10O2

MWT = 114.07

  Search Web for this structure:  

YTEGYFGYGIPBPK

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #19

 Structure 
 Similarity Measure 
Structure

Deviation = 5.61 ppm
Similarity = 80 %
(Different pattern)

C6H10O2

MWT = 114.07

  Search Web for this structure:  

HIHLRSKFLUZMFZ

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #20

 Structure 
 Similarity Measure 
Structure

Deviation = 6.01 ppm
Similarity = 67 %
(Different pattern)

C7H12O

MWT = 112.08

  Search Web for this structure:  

VNLWRJLKFZXXCL

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #21

 Structure 
 Similarity Measure 
Structure

Deviation = 8.84 ppm
Similarity = 100 %

C5H6O3

MWT = 114.06

  Search Web for this structure:  

XKQXOPMMXGTFOA

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #22

 Structure 
 Similarity Measure 
Structure

Deviation = 9.70 ppm
Similarity = 100 %

C5H6O3

MWT = 114.06

  Search Web for this structure:  

XKQXOPMMXGTFOA

 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 9 best-fitting entries




Occurence:

1 in 9		 Structure
Occurence:

1 in 9		 Structure


Summary of the 6 most frequently occurring parent ring systems
within the 19 best-fitting entries




Occurence:

4 in 19		 Structure
Occurence:

1 in 19		 Structure
Occurence:

1 in 19		 Structure
Occurence:

1 in 19		 Structure
Occurence:

1 in 19		 Structure
Occurence:

1 in 19		 Structure


Summary of Processing


 Checking existence of data and counting them: 
177,099,966 entries in 3.226 seconds 
  Applying restraints from elemental composition:  
  8.145 seconds, 5,102,397 entries remain  
  Applying restraints from number of signals:  
  3.976 seconds, 218,318 entries remain  
 Searching 3,082,356,159 chemical shift values line-per-line: 
  44.786 seconds 
 Best 1,591 entries selected for analysis: 
  3.580 seconds 
 Ranking of 1,591 entries by similarity: 
  100.314 seconds 
 Deviation of best match: 
  0.81 ppm 
 Creating table and linking 1,591 structures to 475,803 INCHIKEY-pages: 
  1.181 seconds 
  Detailled Analysis of 22 structures including graphical representation:  
  10.633 seconds 
 Analysis of 19 structures for common parent ring systems: 
  0.003 seconds 
 Total CPU-usage: 
  177.559 seconds 
 Data transferred from disk: 
 1,814 MBytes out of 2,744,055 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 19:09
Page finished on 2021:05:19 at 19:15

Have a nice day !