Spectral Similarity Search based on
74,435,185 Structures from PUBCHEM 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 19:07   


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: 
74,435,185
 Compounds containing:  N  
 67,903,871 
 Compounds containing:  O  
 67,577,895 
 Compounds containing:  P  
 930,048 
 Compounds containing:  S  
 23,841,191 
 Compounds containing:  F  
 13,496,062 
 Compounds containing:  Cl  
 13,294,181 
 Compounds containing:  Br  
 4,754,113 
 Compounds containing:  I  
 705,469 
 Compounds containing:  other 
 1,987,940 


 Available entries at each Screening-Step 
  Total number of entries: 
    74,435,185  
  Applying requested elemental composition: 
    2,773,229   entries remain  
  Applying requested number of signals: 
    170,467   entries remain  





Entries per line found out of 170,467 compounds

 Line number 

 Chemical Shift (ppm) 

 Multiplicity 

 Deviation (ppm) 

 Entries found 

 Evaluation result 
  1 
  174.00 
 S 
  3.00 
 29,767 
 Unspecific line  
  2 
  60.00 
 T 
  2.50 
 22,471 
 Unspecific line  
  3 
  27.00 
 ? 
  3.00 
 66,806 
 Unspecific line  
  4 
  14.00 
 Q 
  3.00 
 35,543 
 Unspecific line  
  5 
  9.00 
 P 
  3.00 
 21,626 
 Unspecific line  




Spectrum


 Number of coincident lines versus number of entries 

 Number of coincident lines 
5 Lines given


 Number of entries 

 Further Processing 
  5 
 129 
 Selected for detailled analysis 
  4 
 1,433 
 Selected for detailled analysis 
  3 
 8,837 
   
  2 
 35,013 
   
  1 
 73,299 
   

 

Best 20 Proposals shown for Compound: Propionic_acid,ethylester::400MHz


   0.87 - 0.87ppm  
    3x found   
   FKRCODPIKNYEAC   
 
      
   0.87 - 0.87ppm  
    1x found   
   BYLOWVUCDFUYIQ   
 
      
   0.87 - 0.87ppm  
    1x found   
   UPRLWNPAOPKPCE   
 
      
   0.87 - 0.87ppm  
    1x found   
   IRGLFRDZYNBBCO   
 
      
   0.87 - 0.87ppm  
    1x found   
   SQKCNILPACLIRC   
 
      
   0.87 - 0.87ppm  
    1x found   
   GOKITYWXYBHPKU   
 
      
   0.87 - 0.87ppm  
    1x found   
   LVCAAHDUTLIBML   
 
      
   0.87 - 0.87ppm  
    1x found   
   MUQMZQYQIIZBIT   
 
      
   0.87 - 0.87ppm  
    1x found   
   NWIUUTFORIXPJC   
 
      
   2.02 - 2.02ppm  
    1x found   
   SFAMKDPMPDEXGH   
 
      
   2.62 - 2.62ppm  
    1x found   
   OMRDZQXXMYCHBU   
 
      
   2.98 - 2.98ppm  
    1x found   
   ZARMDFHSJSIZKQ   
 
      
   3.16 - 3.16ppm  
    1x found   
   FOXQTCHXXJKLNK   
 
      
   3.49 - 3.49ppm  
    1x found   
   IPKMDCPNAOYUEB   
 
      
   4.01 - 4.01ppm  
    3x found   
   YNPVNLWKVZZBTM   
 
      
   4.36 - 4.36ppm  
    1x 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  
    2x found   
   MDQZVJSUBKPTHG   
 
      



1,562 Structure proposals found for your C-NMR Spectrum



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


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




  0.87 

Details 		Structure from PUBCHEM  C5H10O2 

MWT = 102.055 		 Proposal #1 


 FKRCODPIKNYEAC-UHFFFAOYSA-N 

 PUBCHEM Compound:  7749 		  Availability of 
NMR-Data 
 in CSEARCH 




  0.87 

Details 		Structure from PUBCHEM  C5H8O2 

MWT = 100.055 		 Proposal #2 


 BYLOWVUCDFUYIQ-UHFFFAOYSA-N 

 PUBCHEM Compound:  45120489 		  




  0.87 

Details 		Structure from PUBCHEM  C5H10O2 

MWT = 103.055 		 Proposal #3 


 FKRCODPIKNYEAC-HOSYLAQJSA-N 

 PUBCHEM Compound:  12229103 		  Availability of 
NMR-Data 
 in CSEARCH 




  0.87 

Details 		Structure from PUBCHEM  C5H10O2 

MWT = 107.055 		 Proposal #4 


 FKRCODPIKNYEAC-WNWXXORZSA-N 

 PUBCHEM Compound:  89254459 		  Availability of 
NMR-Data 
 in CSEARCH 




  0.87 

Details 		Structure from PUBCHEM  C5H9O2 

MWT = 101.055 		 Proposal #5 


 UPRLWNPAOPKPCE-UHFFFAOYSA-N 

 PUBCHEM Compound:  5371171 		  




  0.87 

Details 		Structure from PUBCHEM  C5H9O2 

MWT = 101.055 		 Proposal #6 


 IRGLFRDZYNBBCO-UHFFFAOYSA-N 

 PUBCHEM Compound:  57419189 		  




  0.87 

Details 		Structure from PUBCHEM  C5H9O2 

MWT = 101.055 		 Proposal #7 


 SQKCNILPACLIRC-UHFFFAOYSA-N 

 PUBCHEM Compound:  12568583 		  




  0.87 

Details 		Structure from PUBCHEM  C5H9O2+ 

MWT = 101.055 		 Proposal #8 


 GOKITYWXYBHPKU-UHFFFAOYSA-N 

 PUBCHEM Compound:  57582310 		  




  0.87 

Details 		Structure from PUBCHEM  C5H8O2 

MWT = 100.055 		 Proposal #9 


 LVCAAHDUTLIBML-UHFFFAOYSA-N 

 PUBCHEM Compound:  53630283 		  




  0.87 

Details 		Structure from PUBCHEM  C5H9O2+ 

MWT = 101.055 		 Proposal #10 


 MUQMZQYQIIZBIT-UHFFFAOYSA-N 

 PUBCHEM Compound:  91194346 		  




  0.87 

Details 		Structure from PUBCHEM  C5H9O2- 

MWT = 101.055 		 Proposal #11 


 NWIUUTFORIXPJC-UHFFFAOYSA-N 

 PUBCHEM Compound:  91508541 		  




  2.02 

Details 		Structure from PUBCHEM  C5H10O3 

MWT = 118.055 		 Proposal #12 


 SFAMKDPMPDEXGH-UHFFFAOYSA-N 

 PUBCHEM Compound:  545098 		  




  2.62 

Details 		Structure from PUBCHEM  C5H14O2 

MWT = 106.055 		 Proposal #13 


 OMRDZQXXMYCHBU-UHFFFAOYSA-N 

 PUBCHEM Compound:  9793718 		  




  2.98 

Details 		Structure from PUBCHEM  C7H18O 

MWT = 118.077 		 Proposal #14 


 ZARMDFHSJSIZKQ-UHFFFAOYSA-N 

 PUBCHEM Compound:  54537300 		  




  3.16 

Details 		Structure from PUBCHEM  C7H18O 

MWT = 118.077 		 Proposal #15 


 FOXQTCHXXJKLNK-UHFFFAOYSA-N 

 PUBCHEM Compound:  21646453 		  




  3.49 

Details

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #16 


 IPKMDCPNAOYUEB-UHFFFAOYSA-N 

 PUBCHEM Compound:  23329956 		  Availability of 
NMR-Data 
 in CSEARCH 




  4.01 

Details

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 116.077 		 Proposal #17 


 YNPVNLWKVZZBTM-ZETCQYMHSA-N 

 PUBCHEM Compound:  13463446 		  Availability of 
NMR-Data 
 in CSEARCH 




  4.01 

Details

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 116.077 		 Proposal #18 


 YNPVNLWKVZZBTM-SSDOTTSWSA-N 

 PUBCHEM Compound:  13463447 		  Availability of 
NMR-Data 
 in CSEARCH 




  4.01 

Details

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 116.077 		 Proposal #19 


 YNPVNLWKVZZBTM-UHFFFAOYSA-N 

 PUBCHEM Compound:  98346 		  Availability of 
NMR-Data 
 in CSEARCH 




  4.36 

Details

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 116.077 		 Proposal #20 


 DVEFUHVVWJONKR-UHFFFAOYSA-N 

 PUBCHEM Compound:  641005 		  Availability of 
NMR-Data 
 in CSEARCH 




  4.64 

Details

Different pattern		 Structure from PUBCHEM  C6H14O 

MWT = 102.066 		 Proposal #21 


 IWTBVKIGCDZRPL-UHFFFAOYSA-N 

 PUBCHEM Compound:  11508 		  Availability of 
NMR-Data 
 in CSEARCH 




  4.64 

Details

Different pattern		 Structure from PUBCHEM  C6H14O 

MWT = 102.066 		 Proposal #22 


 IWTBVKIGCDZRPL-LURJTMIESA-N 

 PUBCHEM Compound:  641003 		  Availability of 
NMR-Data 
 in CSEARCH 




  4.64 

Details

Different pattern		 Structure from PUBCHEM  C6H14O 

MWT = 102.066 		 Proposal #23 


 IWTBVKIGCDZRPL-ZCFIWIBFSA-N 

 PUBCHEM Compound:  6999792 		  Availability of 
NMR-Data 
 in CSEARCH 




  4.64 

Details

Different pattern		 Structure from PUBCHEM  C6H13O 

MWT = 101.066 		 Proposal #24 


 FCACGIMTGMLTKJ-UHFFFAOYSA-N 

 PUBCHEM Compound:  57432776 		  




  4.98 

Details

Different pattern		 Structure from PUBCHEM  C6H14O2 

MWT = 118.066 		 Proposal #25 


 CYVMBANVYOZFIG-UHFFFAOYSA-N 

 PUBCHEM Compound:  12648201 		  




  4.98 

Details

Different pattern		 Structure from PUBCHEM  C6H14O2 

MWT = 118.066 		 Proposal #26 


 CYVMBANVYOZFIG-LURJTMIESA-N 

 PUBCHEM Compound:  12648202 		  




  4.98 

Details

Different pattern		 Structure from PUBCHEM  C6H14O2 

MWT = 118.066 		 Proposal #27 


 CYVMBANVYOZFIG-ZCFIWIBFSA-N 

 PUBCHEM Compound:  11804732 		  




  6.77 

Details

Different pattern		 Structure from PUBCHEM  C6H10O2 

MWT = 114.066 		 Proposal #28 


 MDQZVJSUBKPTHG-YFKPBYRVSA-N 

 PUBCHEM Compound:  57939696 		  Availability of 
NMR-Data 
 in CSEARCH 




  6.88 

Details

Different pattern		 Structure from PUBCHEM  C6H10O2 

MWT = 114.066 		 Proposal #29 


 MDQZVJSUBKPTHG-UHFFFAOYSA-N 

 PUBCHEM Compound:  27893 		  Availability of 
NMR-Data 
 in CSEARCH 




  13.29 

Different pattern		 Structure from PUBCHEM  C6H10O2 

MWT = 114.066 		 Proposal #30 


 YMRCZGBILKTSCL-UHFFFAOYSA-N 

 PUBCHEM Compound:  59258212 		  




  13.29 

Different pattern		 Structure from PUBCHEM  C6H10O2 

MWT = 114.066 		 Proposal #31 


 OYGDMLWOJBKWLN-UHFFFAOYSA-N 

 PUBCHEM Compound:  59990131 		  




  13.29 

Different pattern		 Structure from PUBCHEM  C6H12O2 

MWT = 116.066 		 Proposal #32 


 OCWLYWIFNDCWRZ-YFKPBYRVSA-N 

 PUBCHEM Compound:  643001 		  Availability of 
NMR-Data 
 in CSEARCH 




  13.29 

Different pattern		 Structure from PUBCHEM  C6H12O2 

MWT = 116.066 		 Proposal #33 


 OCWLYWIFNDCWRZ-RXMQYKEDSA-N 

 PUBCHEM Compound:  644216 		  Availability of 
NMR-Data 
 in CSEARCH 




  13.29 

Different pattern		 Structure from PUBCHEM  C6H12O2 

MWT = 116.066 		 Proposal #34 


 OCWLYWIFNDCWRZ-UHFFFAOYSA-N 

 PUBCHEM Compound:  13357 		  Availability of 
NMR-Data 
 in CSEARCH 




  13.29 

Different pattern		 Structure from PUBCHEM  C6H12O2 

MWT = 119.066 		 Proposal #35 


 OCWLYWIFNDCWRZ-HPRDVNIFSA-N 

 PUBCHEM Compound:  60069722 		  Availability of 
NMR-Data 
 in CSEARCH 




  15.10 

Different pattern		 Structure from PUBCHEM  C6H14O2 

MWT = 118.066 		 Proposal #36 


 CASOXAYOCHCWQU-UHFFFAOYSA-N 

 PUBCHEM Compound:  22558530 		  




  17.85 

Different pattern		 Structure from PUBCHEM  C5H12O2 

MWT = 104.055 		 Proposal #37 


 JLBXCKSMESLGTJ-UHFFFAOYSA-N 

 PUBCHEM Compound:  93269 		  Availability of 
NMR-Data 
 in CSEARCH 




  17.85 

Different pattern		 Structure from PUBCHEM  C5H10O2 

MWT = 102.055 		 Proposal #38 


 VOXZYDHLZQKQCB-UHFFFAOYSA-N 

 PUBCHEM Compound:  90787265 		  




  19.52 

Different pattern		 Structure from PUBCHEM  C6H8O2 

MWT = 112.066 		 Proposal #39 


 PSBUQOAVEMYGEF-UHFFFAOYSA-N 

 PUBCHEM Compound:  15570377 		  




  22.42 

Different pattern		 Structure from PUBCHEM  C6H8O2 

MWT = 112.066 		 Proposal #40 


 YHXLBJJLZTWBAZ-UHFFFAOYSA-N 

 PUBCHEM Compound:  12491392 		  




  26.40 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #41 


 LRKICXFRWQUFSZ-SSDOTTSWSA-N 

 PUBCHEM Compound:  24767552 		  




  26.40 

Different pattern		 Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #42 


 LRKICXFRWQUFSZ-UHFFFAOYSA-N 

 PUBCHEM Compound:  86167614 		  




  26.50 

Different pattern		 Structure from PUBCHEM  C7H10O 

MWT = 110.077 		 Proposal #43 


 MFKQNKFYXTXLMB-UHFFFAOYSA-N 

 PUBCHEM Compound:  15084427 		  Availability of 
NMR-Data 
 in CSEARCH 




  31.36 

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 116.077 		 Proposal #44 


 KFRVYYGHSPLXSZ-UHFFFAOYSA-N 

 PUBCHEM Compound:  13527 		  




  31.36 

Different pattern		 Structure from PUBCHEM  C7H16O 

MWT = 119.077 		 Proposal #45 


 KFRVYYGHSPLXSZ-FIBGUPNXSA-N 

 PUBCHEM Compound:  10534657 		  




  31.36 

Different pattern		 Structure from PUBCHEM  C7H15O 

MWT = 115.077 		 Proposal #46 


 NFHQDZUNLMHWRI-UHFFFAOYSA-N 

 PUBCHEM Compound:  57481895 		  




  32.40  		Structure from PUBCHEM  C6H12O 

MWT = 100.066 		 Proposal #47 


 FSYJSAIZYZZLQM-UHFFFAOYSA-N 

 PUBCHEM Compound:  53642689 		  




  35.28 

Different pattern		 Structure from PUBCHEM  C6H10O2 

MWT = 114.066 		 Proposal #48 


 AOJIRGQJECGWRU-UHFFFAOYSA-N 

 PUBCHEM Compound:  53653613 		  




  38.45 

Different pattern		 Structure from PUBCHEM  C6H12O2 

MWT = 116.066 		 Proposal #49 


 CBSYYWQEKMTXTJ-UHFFFAOYSA-N 

 PUBCHEM Compound:  12367599 		  




  38.93  		Structure from PUBCHEM  C7H14O 

MWT = 114.077 		 Proposal #50 


 SIFLEUDKOSRPAP-UHFFFAOYSA-N 

 PUBCHEM Compound:  14202705 		  



Detailled Analysis



Structure Proposal #1

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H10O2

MWT = 102.06

PUBCHEM

Search Web for this structure:

FKRCODPIKNYEAC

Availability

 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

C5H8O2

MWT = 100.06

PUBCHEM

Search Web for this structure:

BYLOWVUCDFUYIQ

 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

C5H10O2

MWT = 103.06

PUBCHEM

Search Web for this structure:

FKRCODPIKNYEAC

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #4

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H10O2

MWT = 107.06

PUBCHEM

Search Web for this structure:

FKRCODPIKNYEAC

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #5

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H9O2

MWT = 101.06

PUBCHEM

Search Web for this structure:

UPRLWNPAOPKPCE

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #6

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H9O2

MWT = 101.06

PUBCHEM

Search Web for this structure:

IRGLFRDZYNBBCO

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #7

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H9O2

MWT = 101.06

PUBCHEM

Search Web for this structure:

SQKCNILPACLIRC

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #8

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H9O2+

MWT = 101.06

PUBCHEM

Search Web for this structure:

GOKITYWXYBHPKU

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #9

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H8O2

MWT = 100.06

PUBCHEM

Search Web for this structure:

LVCAAHDUTLIBML

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #10

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H9O2+

MWT = 101.06

PUBCHEM

Search Web for this structure:

MUQMZQYQIIZBIT

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #11

 Structure 
 Similarity Measure 
Structure

Deviation = 0.87 ppm

C5H9O2-

MWT = 101.06

PUBCHEM

Search Web for this structure:

NWIUUTFORIXPJC

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #12

 Structure 
 Similarity Measure 
Structure

Deviation = 2.02 ppm

C5H10O3

MWT = 118.06

PUBCHEM

Search Web for this structure:

SFAMKDPMPDEXGH

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #13

 Structure 
 Similarity Measure 
Structure

Deviation = 2.62 ppm

C5H14O2

MWT = 106.06

PUBCHEM

Search Web for this structure:

OMRDZQXXMYCHBU

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #14

 Structure 
 Similarity Measure 
Structure

Deviation = 2.98 ppm

C7H18O

MWT = 118.08

PUBCHEM

Search Web for this structure:

ZARMDFHSJSIZKQ

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #15

 Structure 
 Similarity Measure 
Structure

Deviation = 3.16 ppm

C7H18O

MWT = 118.08

PUBCHEM

Search Web for this structure:

FOXQTCHXXJKLNK

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #16

 Structure 
 Similarity Measure 
Structure

Deviation = 3.49 ppm
(Different pattern)

C7H14O

MWT = 114.08

PUBCHEM

Search Web for this structure:

IPKMDCPNAOYUEB

Availability

 Predicted Chemical Shiftvalues 
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Structure
Matching Map
Spectrum
Spectrum

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Structure Proposal #17

 Structure 
 Similarity Measure 
Structure

Deviation = 4.01 ppm
(Different pattern)

C7H16O

MWT = 116.08

PUBCHEM

Search Web for this structure:

YNPVNLWKVZZBTM

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
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Structure Proposal #18

 Structure 
 Similarity Measure 
Structure

Deviation = 4.01 ppm
(Different pattern)

C7H16O

MWT = 116.08

PUBCHEM

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YNPVNLWKVZZBTM

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Structure Proposal #19

 Structure 
 Similarity Measure 
Structure

Deviation = 4.01 ppm
(Different pattern)

C7H16O

MWT = 116.08

PUBCHEM

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YNPVNLWKVZZBTM

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Structure Proposal #20

 Structure 
 Similarity Measure 
Structure

Deviation = 4.36 ppm
(Different pattern)

C7H16O

MWT = 116.08

PUBCHEM

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DVEFUHVVWJONKR

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Structure Proposal #21

 Structure 
 Similarity Measure 
Structure

Deviation = 4.64 ppm
(Different pattern)

C6H14O

MWT = 102.07

PUBCHEM

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IWTBVKIGCDZRPL

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Structure Proposal #22

 Structure 
 Similarity Measure 
Structure

Deviation = 4.64 ppm
(Different pattern)

C6H14O

MWT = 102.07

PUBCHEM

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IWTBVKIGCDZRPL

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Structure Proposal #23

 Structure 
 Similarity Measure 
Structure

Deviation = 4.64 ppm
(Different pattern)

C6H14O

MWT = 102.07

PUBCHEM

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IWTBVKIGCDZRPL

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Structure Proposal #24

 Structure 
 Similarity Measure 
Structure

Deviation = 4.64 ppm
(Different pattern)

C6H13O

MWT = 101.07

PUBCHEM

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FCACGIMTGMLTKJ

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Structure Proposal #25

 Structure 
 Similarity Measure 
Structure

Deviation = 4.98 ppm
(Different pattern)

C6H14O2

MWT = 118.07

PUBCHEM

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CYVMBANVYOZFIG

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Structure Proposal #26

 Structure 
 Similarity Measure 
Structure

Deviation = 4.98 ppm
(Different pattern)

C6H14O2

MWT = 118.07

PUBCHEM

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CYVMBANVYOZFIG

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Structure Proposal #27

 Structure 
 Similarity Measure 
Structure

Deviation = 4.98 ppm
(Different pattern)

C6H14O2

MWT = 118.07

PUBCHEM

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CYVMBANVYOZFIG

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Structure Proposal #28

 Structure 
 Similarity Measure 
Structure

Deviation = 6.77 ppm
(Different pattern)

C6H10O2

MWT = 114.07

PUBCHEM

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MDQZVJSUBKPTHG

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Structure Proposal #29

 Structure 
 Similarity Measure 
Structure

Deviation = 6.88 ppm
(Different pattern)

C6H10O2

MWT = 114.07

PUBCHEM

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MDQZVJSUBKPTHG

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




Occurence:

1 in 27		 Structure


Summary of Processing


 Checking existence of data and counting them: 
74,435,185 entries in 0.206 seconds 
 Applying restraints from elemental composition: 
  1.761 seconds, 2,773,229 entries remain
 Applying restraints from number of signals: 
  1.946 seconds, 170,467 entries remain
 Searching 1,444,403,916 chemical shift values line-per-line: 
  12.016 seconds 
 Best 1,562 entries selected for analysis: 
  2.543 seconds 
 Ranking of 1,562 entries by similarity: 
  0.388 seconds 
 Deviation of best match: 
  0.87 ppm 
 Creating table and linking 1,562 structures to 475,803 INCHIKEY-pages: 
  0.353 seconds 
 Detailled Analysis of 29 structures including graphical representation: 
  13.172 seconds 
 Analysis of 27 structures for common parent ring systems 
  0.004 seconds 
 Data transfered from disk: 
 406 MBytes out of 272,265 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 19:07
Page finished on 2021:05:19 at 19:08

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