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; https://c13nmr.at/similar/eval.php    


  Request submitted via: 

Logo

  Requested by: 
    gaetan.herbette@univ-amu.fr   

  Requested on: 
    2024:11:05 at 12:18   


This page will be kept for 30 days here

  Name of Project: 
    Forbexanthone   

  Name of Compound: 
    Forbexanthone   



Summary of Supplied Data


Peaklist given - consists of 18 Lines




 Line number 

 Chemical Shift (ppm) 

 Multiplicity 

 Hydrogens 

 Deviation (ppm) 
  1 
  164.50 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  2 
  98.20 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  3 
  167.20 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  4 
  93.40 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  5 
  158.70 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  6 
  134.30 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  7 
  148.00 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  8 
  119.60 
 ? 
 C or CH or CH2 or CH3  
  3.00 
  9 
  113.30 
 ? 
 C or CH or CH2 or CH3  
  3.00 
 10 
  115.70 
 ? 
 C or CH or CH2 or CH3  
  3.00 
 11 
  181.50 
 ? 
 C or CH or CH2 or CH3  
  3.00 
 12 
  104.30 
 ? 
 C or CH or CH2 or CH3  
  3.00 
 13 
  147.50 
 ? 
 C or CH or CH2 or CH3  
  3.00 
 14 
  122.50 
 ? 
 C or CH or CH2 or CH3  
  3.00 
 15 
  132.20 
 ? 
 C or CH or CH2 or CH3  
  3.00 
 16 
  78.60 
 ? 
 C or CH or CH2 or CH3  
  3.00 
 17 
  28.60 
 ? 
 C or CH or CH2 or CH3  
  3.00 
 18 
  56.40 
 ? 
 C or CH or CH2 or CH3  
  3.00 


Shiftvalues eliminated - entered twice



 Line number 

 Chemical Shift (ppm) 

 Multiplicity 

 Deviation (ppm) 
  1 
  28.60 
 ? 
  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: 
1
 Maximum number of signals in reference compounds: 
99

Constraint from molecular weight already applied during search

 Lower limit for molecular weight: 
12.00
 Upper limit for molecular weight: 
9999.00
 N  
 Element may be present  
 O  
 Element may be present  
 P  
 Element may be present  
 S  
 Element may be present  
 F  
 Element may be present  
 Cl  
 Element may be present  
 Br  
 Element may be present  
 I  
 Element may be present  
 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: 
    174,959,287   entries remain  
  Applying requested number of signals: 
    174,959,287   entries remain  





Entries per line found out of 174,959,287 compounds

 Line number 

 Chemical Shift (ppm) 

 Multiplicity 

 Deviation (ppm) 

 Entries found 

 Evaluation result 
  1 
  164.50 
 ? 
  3.00 
 58,356,987 
 Unspecific line  
  2 
  98.20 
 ? 
  3.00 
 9,855,984 
 Unspecific line  
  3 
  167.20 
 ? 
  3.00 
 61,072,011 
 Unspecific line  
  4 
  93.40 
 ? 
  3.00 
 6,069,542 
 Unspecific line  
  5 
  158.70 
 ? 
  3.00 
 75,508,500 
 Unspecific line  
  6 
  134.30 
 ? 
  3.00 
 93,224,196 
 Unspecific line  
  7 
  148.00 
 ? 
  3.00 
 59,479,237 
 Unspecific line  
  8 
  119.60 
 ? 
  3.00 
 82,298,046 
 Unspecific line  
  9 
  113.30 
 ? 
  3.00 
 67,924,970 
 Unspecific line  
 10 
  115.70 
 ? 
  3.00 
 75,185,375 
 Unspecific line  
 11 
  181.50 
 ? 
  3.00 
 7,900,336 
 Unspecific line  
 12 
  104.30 
 ? 
  3.00 
 21,577,566 
 Unspecific line  
 13 
  147.50 
 ? 
  3.00 
 59,775,409 
 Unspecific line  
 14 
  122.50 
 ? 
  3.00 
 93,895,074 
 Unspecific line  
 15 
  132.20 
 ? 
  3.00 
 100,329,792 
 Unspecific line  
 16 
  78.60 
 ? 
  3.00 
 25,234,160 
 Unspecific line  
 17 
  28.60 
 ? 
  3.00 
 100,551,679 
 Unspecific line  
 18 
  56.40 
 ? 
  3.00 
 76,002,087 
 Unspecific line  




Spectrum


 Number of coincident lines versus number of entries 

 Number of coincident lines 
18 Lines given


 Number of entries 

 Further Processing 
 18 
 59 
 Selected for detailled analysis 
 17 
 1,063 
 Selected for detailled analysis 
 16 
 9,463 
   
 15 
 48,179 
   
 14 
 222,495 
   
 13 
 922,594 
   
 12 
 2,832,663 
   
 11 
 6,497,866 
   
 10 
 11,644,194 
   
  9 
 16,932,600 
   
  8 
 20,917,580 
   
  7 
 22,455,494 
   
  6 
 21,352,182 
   
  5 
 18,581,621 
   
  4 
 15,878,257 
   
  3 
 13,936,299 
   
  2 
 12,434,324 
   
  1 
 8,194,383 
   

 

Best 20 Proposals shown for Compound: Forbexanthone


   1.56 - 1.56ppm  
    1x found   
   UTHVOLHTYQBNHY   
 
      
   1.90 - 1.90ppm  
    1x found   
   VAFHCRSYJGMPPG   
 
      
   1.94 - 1.94ppm  
    2x found   
   LOVOTONXXBWEEL   
 
      
   2.19 - 2.19ppm  
    1x found   
   IWMYFFJXCSPGGP   
 
      
   2.19 - 2.19ppm  
    1x found   
   YCYRMTDEEUGSQO   
 
      
   2.23 - 2.23ppm  
    1x found   
   CSURFSYIPWJGRK   
 
      
   2.24 - 2.28ppm  
    2x found   
   VULQLTOYHNVASU   
 
      
   2.28 - 2.28ppm  
    1x found   
   UCWUTNBKMOYHTJ   
 
      
   2.29 - 2.29ppm  
    1x found   
   KIYPWADWUVIQFL   
 
      
   2.29 - 2.29ppm  
    1x found   
   NBAWIKFNFWOFRT   
 
      
   2.30 - 2.30ppm  
    1x found   
   FZFACVBRJAFBNP   
 
      
   2.30 - 2.30ppm  
    1x found   
   NARALRJVEWSVHD   
 
      
   2.32 - 2.32ppm  
    1x found   
   UBJBDUUSFQNEBA   
 
      
   2.32 - 2.32ppm  
    1x found   
   FQXKSGFYFITSPQ   
 
      
   2.34 - 2.34ppm  
    1x found   
   UOCDEBLBCGOGLG   
 
      
   2.35 - 2.35ppm  
    1x found   
   OPHPLXJLVOCOPC   
 
      
   2.35 - 2.35ppm  
    1x found   
   OYXBAMQTAYJYRS   
 
      
   2.35 - 2.35ppm  
    1x found   
   UIEVLPRKYIOBRT   
 
      
   2.37 - 2.37ppm  
    1x found   
   GGKVTMPLEOODRX   
 
      
   2.37 - 2.37ppm  
    1x found   
   ZJLHQUDFYRSQRM   
 
      



1,122 Structure proposals found for your C-NMR Spectrum





1,000 Entries will be shown because of predefined program limits


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

 Proposal #1 



  1.56 

Details 		Structure diagram  C19H21NO8 

MWT = 391.217 		 Proposal #1 

Structure-ID: 221,402

 UTHVOLHTYQBNHY-UHFFFAOYAK 		  

 Proposal #2 



  1.90 

Details

Different pattern		 Structure diagram  C62H58O22 

MWT = 1154.681 		 Proposal #2 

Structure-ID: 36,153,212

 VAFHCRSYJGMPPG-UHFFFAOYAY 		  

 Proposal #3 



  1.94 

Details 		Structure diagram  C28H32O16 

MWT = 624.308 		 Proposal #3 

Structure-ID: 79,968,589

 LOVOTONXXBWEEL-VSANACIXBT 		  

 Proposal #4 



  1.94 

Details 		Structure diagram  C28H32O16 

MWT = 624.308 		 Proposal #4 

Structure-ID: 79,968,590

 LOVOTONXXBWEEL-QCSVAVFYBD 		  

 Proposal #5 



  2.19 

Details

Different pattern		 Structure diagram  C19H19N7O6.C15H10O7.C6H6N2O.C6H8O6 

MWT = 1041.577 		 Proposal #5 

Structure-ID: 7,983,071

 IWMYFFJXCSPGGP-ZQFMNLRDBO 		  

 Proposal #6 



  2.19 

Details

Different pattern		 Structure diagram  C30H29NO9 

MWT = 547.338 		 Proposal #6 

Structure-ID: 127,767,922

 YCYRMTDEEUGSQO-UHFFFAOYAK 		  

 Proposal #7 



  2.23 

Details

Different pattern		 Structure diagram  C37H26O11 

MWT = 646.407 		 Proposal #7 

Structure-ID: 16,069,245

 CSURFSYIPWJGRK-UHFFFAOYAW 		  

 Proposal #8 



  2.24 

Details

Different pattern		 Structure diagram  C39H34N2O9 

MWT = 674.445 		 Proposal #8 

Structure-ID: 49,699,045

 VULQLTOYHNVASU-SQFISAMPBX 		  

 Proposal #9 



  2.28 

Details 		Structure diagram  C20H25N5O6 

MWT = 431.260 		 Proposal #9 

Structure-ID: 67,202,712

 UCWUTNBKMOYHTJ-UHFFFAOYAF 		  

 Proposal #10 



  2.28 

Details

Different pattern		 Structure diagram  C39H34N2O9 

MWT = 674.445 		 Proposal #10 

Structure-ID: 19,940,092

 VULQLTOYHNVASU-UHFFFAOYAY 		  

 Proposal #11 



  2.29 

Details 		Structure diagram  C20H25N5O6 

MWT = 431.260 		 Proposal #11 

Structure-ID: 67,202,702

 KIYPWADWUVIQFL-UHFFFAOYAU 		  

 Proposal #12 



  2.29 

Details

Different pattern		 Structure diagram  C37H32O13 

MWT = 684.407 		 Proposal #12 

Structure-ID: 67,754,369

 NBAWIKFNFWOFRT-WNLDSEJDBP 		  

 Proposal #13 



  2.30 

Details

Different pattern		 Structure diagram  C35H28O11 

MWT = 624.385 		 Proposal #13 

Structure-ID: 124,661,617

 FZFACVBRJAFBNP-UHFFFAOYAC 		  

 Proposal #14 



  2.30 

Details 		Structure diagram  C30H34O6 

MWT = 490.330 		 Proposal #14 

Structure-ID: 7,914,035

 NARALRJVEWSVHD-UHFFFAOYAS 		  

 Proposal #15 



  2.32 

Details

Different pattern		 Structure diagram  C45H36O20 

MWT = 896.494 		 Proposal #15 

Structure-ID: 126,824,317

 UBJBDUUSFQNEBA-UHFFFAOYAG 		  

 Proposal #16 



  2.32 

Details

Different pattern		 Structure diagram  C44H34O20 

MWT = 882.483 		 Proposal #16 

Structure-ID: 125,444,235

 FQXKSGFYFITSPQ-UHFFFAOYAT 		  

 Proposal #17 



  2.34 

Details 		Structure diagram  C28H32O11 

MWT = 544.308 		 Proposal #17 

Structure-ID: 15,358,332

 UOCDEBLBCGOGLG-UHFFFAOYAO 		  Availability of 
NMR-Data 
 in CSEARCH 

 Proposal #18 



  2.35 

Details

Different pattern		 Structure diagram  C25H24O10.C20H22N8O5 

MWT = 938.558 		 Proposal #18 

Structure-ID: 12,879,782

 OPHPLXJLVOCOPC-XQYVKUMNBS 		  

 Proposal #19 



  2.35 

Details

Different pattern		 Structure diagram  C77H76N4O25S 

MWT = 1488.944 		 Proposal #19 

Structure-ID: 132,439,555

 OYXBAMQTAYJYRS-UHFFFAOYAM 		  

 Proposal #20 



  2.35 

Details

Different pattern		 Structure diagram  C35H32N2O9 

MWT = 624.401 		 Proposal #20 

Structure-ID: 126,873,425

 UIEVLPRKYIOBRT-UHFFFAOYAK 		  

 Proposal #21 



  2.37 

Details

Different pattern		 Structure diagram  C45H54N6O9S 

MWT = 854.608 		 Proposal #21 

Structure-ID: 20,663,719

 GGKVTMPLEOODRX-UHFFFAOYAK 		  

 Proposal #22 



  2.37 

Details

Different pattern		 Structure diagram  C40H52N6O9S 

MWT = 792.553 		 Proposal #22 

Structure-ID: 12,245,660

 ZJLHQUDFYRSQRM-UHFFFAOYAF 		  



Detailled Analysis



Structure Proposal #1

 Structure 
 Similarity Measure 
Structure

Deviation = 1.56 ppm
Similarity = 97 %

C19H21NO8

MWT = 391.22

  Search Web for this structure:  

UTHVOLHTYQBNHY

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #2

 Structure 
 Similarity Measure 
Structure

Deviation = 1.90 ppm
Similarity = 87 %
(Different pattern)

C62H58O22

MWT = 1154.68

  Search Web for this structure:  

VAFHCRSYJGMPPG

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #3

 Structure 
 Similarity Measure 
Structure

Deviation = 1.94 ppm
Similarity = 86 %

C28H32O16

MWT = 624.31

  Search Web for this structure:  

LOVOTONXXBWEEL

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #4

 Structure 
 Similarity Measure 
Structure

Deviation = 1.94 ppm
Similarity = 86 %

C28H32O16

MWT = 624.31

  Search Web for this structure:  

LOVOTONXXBWEEL

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #5

 Structure 
 Similarity Measure 
Structure

Deviation = 2.19 ppm
Similarity = 86 %
(Different pattern)

C19H19N7O6.C15H10O7.C6H6N2O.C6H8O6

MWT = 1041.58

  Search Web for this structure:  

IWMYFFJXCSPGGP

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #6

 Structure 
 Similarity Measure 
Structure

Deviation = 2.19 ppm
Similarity = 88 %
(Different pattern)

C30H29NO9

MWT = 547.34

  Search Web for this structure:  

YCYRMTDEEUGSQO

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #7

 Structure 
 Similarity Measure 
Structure

Deviation = 2.23 ppm
Similarity = 85 %
(Different pattern)

C37H26O11

MWT = 646.41

  Search Web for this structure:  

CSURFSYIPWJGRK

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #8

 Structure 
 Similarity Measure 
Structure

Deviation = 2.24 ppm
Similarity = 85 %
(Different pattern)

C39H34N2O9

MWT = 674.44

  Search Web for this structure:  

VULQLTOYHNVASU

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #9

 Structure 
 Similarity Measure 
Structure

Deviation = 2.28 ppm
Similarity = 93 %

C20H25N5O6

MWT = 431.26

  Search Web for this structure:  

UCWUTNBKMOYHTJ

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #10

 Structure 
 Similarity Measure 
Structure

Deviation = 2.28 ppm
Similarity = 83 %
(Different pattern)

C39H34N2O9

MWT = 674.44

  Search Web for this structure:  

VULQLTOYHNVASU

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #11

 Structure 
 Similarity Measure 
Structure

Deviation = 2.29 ppm
Similarity = 93 %

C20H25N5O6

MWT = 431.26

  Search Web for this structure:  

KIYPWADWUVIQFL

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #12

 Structure 
 Similarity Measure 
Structure

Deviation = 2.29 ppm
Similarity = 84 %
(Different pattern)

C37H32O13

MWT = 684.41

  Search Web for this structure:  

NBAWIKFNFWOFRT

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #13

 Structure 
 Similarity Measure 
Structure

Deviation = 2.30 ppm
Similarity = 89 %
(Different pattern)

C35H28O11

MWT = 624.38

  Search Web for this structure:  

FZFACVBRJAFBNP

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #14

 Structure 
 Similarity Measure 
Structure

Deviation = 2.30 ppm
Similarity = 83 %

C30H34O6

MWT = 490.33

  Search Web for this structure:  

NARALRJVEWSVHD

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #15

 Structure 
 Similarity Measure 
Structure

Deviation = 2.32 ppm
Similarity = 83 %
(Different pattern)

C45H36O20

MWT = 896.49

  Search Web for this structure:  

UBJBDUUSFQNEBA

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #16

 Structure 
 Similarity Measure 
Structure

Deviation = 2.32 ppm
Similarity = 82 %
(Different pattern)

C44H34O20

MWT = 882.48

  Search Web for this structure:  

FQXKSGFYFITSPQ

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #17

 Structure 
 Similarity Measure 
Structure

Deviation = 2.34 ppm
Similarity = 84 %

C28H32O11

MWT = 544.31

  Search Web for this structure:  

UOCDEBLBCGOGLG

Availability

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #18

 Structure 
 Similarity Measure 
Structure

Deviation = 2.35 ppm
Similarity = 80 %
(Different pattern)

C25H24O10.C20H22N8O5

MWT = 938.56

  Search Web for this structure:  

OPHPLXJLVOCOPC

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #19

 Structure 
 Similarity Measure 
Structure

Deviation = 2.35 ppm
Similarity = 82 %
(Different pattern)

C77H76N4O25S

MWT = 1488.94

  Search Web for this structure:  

OYXBAMQTAYJYRS

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #20

 Structure 
 Similarity Measure 
Structure

Deviation = 2.35 ppm
Similarity = 87 %
(Different pattern)

C35H32N2O9

MWT = 624.40

  Search Web for this structure:  

UIEVLPRKYIOBRT

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #21

 Structure 
 Similarity Measure 
Structure

Deviation = 2.37 ppm
Similarity = 80 %
(Different pattern)

C45H54N6O9S

MWT = 854.61

  Search Web for this structure:  

GGKVTMPLEOODRX

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Structure Proposal #22

 Structure 
 Similarity Measure 
Structure

Deviation = 2.37 ppm
Similarity = 78 %
(Different pattern)

C40H52N6O9S

MWT = 792.55

  Search Web for this structure:  

ZJLHQUDFYRSQRM

 Predicted Chemical Shiftvalues 
 Matching Map 
Structure
Matching Map
Spectrum
Spectrum

Back to Complete Result

Summary of the 20 most frequently occurring parent ring systems
within the 128 best-fitting entries




Occurence:

8 in 128		 Structure
Occurence:

4 in 128		 Structure
Occurence:

3 in 128		 Structure
Occurence:

3 in 128		 Structure
Occurence:

2 in 128		 Structure
Occurence:

2 in 128		 Structure
Occurence:

2 in 128		 Structure
Occurence:

2 in 128		 Structure
Occurence:

2 in 128		 Structure
Occurence:

2 in 128		 Structure
Occurence:

2 in 128		 Structure
Occurence:

2 in 128		 Structure
Occurence:

2 in 128		 Structure
Occurence:

2 in 128		 Structure
Occurence:

2 in 128		 Structure
Occurence:

2 in 128		 Structure
Occurence:

2 in 128		 Structure
Occurence:

2 in 128		 Structure
Occurence:

2 in 128		 Structure
Occurence:

2 in 128		 Structure


Summary of the 20 most frequently occurring parent ring systems
within the 921 best-fitting entries




Occurence:

12 in 921		 Structure
Occurence:

9 in 921		 Structure
Occurence:

8 in 921		 Structure
Occurence:

7 in 921		 Structure
Occurence:

6 in 921		 Structure
Occurence:

6 in 921		 Structure
Occurence:

5 in 921		 Structure
Occurence:

5 in 921		 Structure
Occurence:

4 in 921		 Structure
Occurence:

4 in 921		 Structure
Occurence:

4 in 921		 Structure
Occurence:

4 in 921		 Structure
Occurence:

4 in 921		 Structure
Occurence:

4 in 921		 Structure
Occurence:

4 in 921		 Structure
Occurence:

4 in 921		 Structure
Occurence:

4 in 921		 Structure
Occurence:

4 in 921		 Structure
Occurence:

3 in 921		 Structure
Occurence:

3 in 921		 Structure


Summary of Processing


 Checking existence of data and counting them: 
177,099,966 entries in 2.750 seconds 
  Applying restraints from elemental composition:  
  8.173 seconds, 174,959,287 entries remain  
  Applying restraints from number of signals:  
  5.054 seconds, 174,959,287 entries remain  
 Searching 3,082,356,159 chemical shift values line-per-line: 
  175.930 seconds 
 Best 1,122 entries selected for analysis: 
  21.366 seconds 
 Ranking of 1,122 entries by similarity: 
  245.952 seconds 
 Deviation of best match: 
  1.56 ppm 
 Creating table and linking 1,122 structures to 475,802 INCHIKEY-pages: 
  4.702 seconds 
  Detailled Analysis of 22 structures including graphical representation:  
  43.338 seconds 
 Analysis of 921 structures for common parent ring systems: 
  0.003 seconds 
 293,003 structures processed per second 
 Total CPU-usage: 
  534.629 seconds 
 Data transferred from disk: 
 2,691 MBytes out of 2,744,055 MBytes
 Program version: 
 20210607_2-3D-zip/00
 Machine: 
 I9-9900K / 16x3.60GHz 


Page written by Wolfgang Robien using CSEARCH-Technology
Page written on 2024:11:05 at 12:18
Page finished on 2024:11:05 at 12:36

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