Automatic Evaluation Report from CSEARCH
created on 2021-04-26 at 16:49:30
based on 340,554 reference spectra




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Request from: molecules@robien.at

Compound: ESCULETIN_COMPOUND-4

Project: MOLECULES,19,507[2014]CSEARCH-NUMBER:UWBT014217-20210426



Database Number of Entries Owner of Database


Please cite the CSEARCH-Robot-Referee as:

N. Haider, W. Robien; https://c13nmr.at/c13robot/robot.php


 CSEARCH 
74,997 (A) CSEARCH-Data / Wolfgang Robien
 CSEARCH 
56,549 (B) CSEARCH-Data / Wolfgang Robien
 CSEARCH 
28,196 (C) CSEARCH-Data / Wolfgang Robien
 CSEARCH 
33,587 (D) CSEARCH-Data / Wolfgang Robien
 CSEARCH 
39,132 (E) CSEARCH-Data / Wolfgang Robien + NMR-Database University of Mainz
 CSEARCH 
26,196 (F) CSEARCH-Data / Wolfgang Robien
 CSEARCH 
50,594 (I) Upcoming CSEARCH-Data / Wolfgang Robien
 CSEARCH 
31,307 (L) NMRShiftDB-Data / Version February 2012

CSEARCH-Version: 9.4.0
Robot-Referee: 2017:06:10





Request from: molecules@robien.at

Compound: ESCULETIN_COMPOUND-4

Project: MOLECULES,19,507[2014]CSEARCH-NUMBER:UWBT014217-20210426

Recommendation given here

Details of Prediction given here



Summary of Supplied Data

Understanding the Color Coding Scheme







The NMR-Spectrum for this compound is available in commercial & non-commercial databases
All Spectra from NMRPREDICT, SPECINFO, NMRShiftDB, MESTRENOVA and
CSEARCH (including spectra not yet released) were screened




Structure Proposal

Structural diagram

Molecular formula is: C9H6O4     Molecular weight is: 178.15 amu

INCHIKEY is: ILEDWLMCKZNDJK-UHFFFAOYAQ



Numbering Scheme derived from the drawing sequence used during the calculation

Structural diagram


The marked carbons have been fully assigned

Structural diagram


Carbon number Chemical Shift Value Multiplicity from Structure Multiplicity from Experiment

1 164.30 S -
2 112.80 D -
3 146.10 D -
4 112.50 S -
5 113.00 D -
6 144.60 S -
7 150.50 S -
8 103.60 D -
9 152.00 S -




The marked carbons have been fully assigned

Structural diagram


Graphical summary of the Chemical Shift Data

Spectrum






Searching external databases





The NMR-Spectrum for this compound is available in commercial & non-commercial databases
All Spectra from NMRPREDICT, SPECINFO, NMRShiftDB, MESTRENOVA and
CSEARCH (including spectra not yet released) were screened


Recall this Compound from PUBCHEM ( Stereo-Match from searching 138,184,003 compounds )


Stereo-match found at Emolecules - 4,400,967 Compounds searched


Search the Internet for this compound ( Skeleton only )
Search the Internet for this compound ( Skeleton + Stereochemistry )


Search CHEMSPIDER for this compound ( Skeleton only )
Search CHEMSPIDER for this compound ( Skeleton + Stereochemistry )


Search the Internet for the molecular formula C9H6O4


Search CHEMSPIDER for the molecular formula C9H6O4



(Description)






Basic Evaluation: Checking Multiplicities




Checking lines & multiplicity Carbons/Lines Singlet Dublet Triplet Quartet Odd Even None

From structure 9 5 4 0 0 5 4 0
From spectrum 9 5 4 0 0 5 4 0


Overall impression on compatibility of multiplicity from structure and experiment

Quality bar






Evaluation based on Spectrum Prediction







Numbering Scheme

Structural diagram



Carbon Number Neural Network
Prediction
HOSE-Code
Prediction
Preferred Value
from both Predictions
Experimental
values
Difference
(Exp-Pred/ppm)
Assignment Prediction Quality
1 162.7 161.4 161.4 164.3 2.9 Assigned by author Inconsistent assignments in reference material
2 112.1 113.0 113.0 112.8 0.2 Assigned by author
Check assignment - maybe 113.00 ?
3 140.7 144.7 144.7 146.1 1.4 Assigned by author
Check assignment - maybe 144.60 ?
4 112.3 111.1 111.1 112.5 1.4 Assigned by author
Check assignment - maybe 112.80 ?
5 111.7 112.6 112.6 113.0 0.4 Assigned by author
Check assignment - maybe 112.50 ?
6 144.8 143.0 143.0 144.6 1.6 Assigned by author
Check assignment - maybe 152.00 ?
7 149.5 150.6 150.6 150.5 0.1 Assigned by author
8 104.3 102.9 102.9 103.6 0.7 Assigned by author
9 148.9 148.9 148.9 152.0 3.1 Assigned by author
Check assignment - maybe 146.10 ?
  Absolute  
Signed
   1.59ppm   (9)   
   1.40ppm   (9)   
   1.30ppm   (9)   
   1.25ppm   (9)   
   1.30ppm   (9)   
   1.25ppm   (9)   


   1.93ppm   (9)   
   1.25ppm   (9)   
Average deviation to experimental values
( Number of shift pairs used )

Structure representation by reference data over 5.0 shells on average



Visualization of the differences between predicted and experimental values

Spectrum


Quality of the Spectrum Prediction

Quality bar



Experimental Chemical Shift Values as given

Structural diagram


Experimental Chemical Shift Values using Symmetry

Structural diagram


Preferred Chemical Shift Values from both predictions

Structural diagram


Carbons with massive contribution from stereochemistry

Structural diagram


Comparison of Prediction Techniques

Spectrum


Contribution of the methods

HOSE NET NET&HOSE NONE
Structural diagram


Similarity between predicted and experimental data based on positions

Quality bar



Matching map of predicted versus experimental data

Structural diagram


Differences between predicted and experimental data in ppm

Structural diagram


Comparison of Experimental versus Predicted Chemical Shift Values

Spectrum


Overall deviation between predicted and experimental data is 1.3ppm

Quality bar



Spectrum
Spectrum
Spectrum


  Your assignment  
 Difference to predicted values 
Highlighting
Highlighting








5 Entries found when searching CSEARCH for identical structures

(Description)





Identical structure:
Entry # 1 of 5

ORG.MAGN.RES.,20,55(1982)

Solvent: DMSO

9 carbons given
9 lines given
9 assigned lines
0 exchangeable shifts


C9H6O4
Spectrum

ILEDWLMCKZNDJK

Search Structure on WEB

Availability of spectral data



Structure


Identical structure:
Entry # 2 of 5

INT.J.PHARM.THER.,5,181(2014)

Solvent: CD3OD

9 carbons given
9 lines given
9 assigned lines
0 exchangeable shifts


C9H6O4
Spectrum

ILEDWLMCKZNDJK

Search Structure on WEB

Availability of spectral data



Structure


Identical structure:
Entry # 3 of 5

J.CHIN.PHARM.SCI.,3,91(1994)

Solvent: DMSO-D6

9 carbons given
9 lines given
9 assigned lines
0 exchangeable shifts


C9H6O4
Spectrum

ILEDWLMCKZNDJK

Search Structure on WEB

Availability of spectral data



Structure


Identical structure:
Entry # 4 of 5

FITOTERAPIA,80,283(2009)

Solvent: DMSO-D6

9 carbons given
9 lines given
9 assigned lines
0 exchangeable shifts


C9H6O4
Spectrum

ILEDWLMCKZNDJK

Search Structure on WEB

Availability of spectral data



Structure


Identical structure:
Entry # 5 of 5

NMRSHIFTDB.ORG-PROJECT(FEB_2012)

Solvent: UNKNOWN

9 carbons given
9 lines given
9 assigned lines
0 exchangeable shifts


C9H6O4
Spectrum

ILEDWLMCKZNDJK

Search Structure on WEB

Availability of spectral data



Structure








No alternative structure found when searching CSEARCH for identical spectra

(Description)












Overall Impression


Minor revision
Quality bar



Minor revision might be necessary - please check




Compound: ESCULETIN_COMPOUND-4

Project: MOLECULES,19,507[2014]CSEARCH-NUMBER:UWBT014217-20210426


Minor revision


The CSEARCH Robot Referee recommends: Minor revision might be necessary - please check

Check integrity of page via electronic fingerprint



Experimental values
Highlighting
Predicted values
Highlighting
Matching map
Highlighting
Deviation per position ( Average is 1.3ppm )
Highlighting
Carbons having strong stereochemical effects
Highlighting
Contribution of methods
HOSE NET NET&HOSE NONE
Highlighting
Overall Similarity Index is 1.4
0.0 is a "perfect match", up to approximately 3.0 it is "reasonable",
above 5.0 it is more or less "unbelievable"

  Your assignment  
 Difference to predicted values 
Highlighting
Highlighting


The NMR-Spectrum for this compound is available in commercial & non-commercial databases
All Spectra from NMRPREDICT, SPECINFO, NMRShiftDB, MESTRENOVA and
CSEARCH (including spectra not yet released) were screened


Recall this Compound from PUBCHEM ( Stereo-Match from searching 138,184,003 compounds )


Stereo-match found at Emolecules - 4,400,967 Compounds searched


Search the Internet for this compound ( Skeleton only )
Search the Internet for this compound ( Skeleton + Stereochemistry )


Search CHEMSPIDER for this compound ( Skeleton only )
Search CHEMSPIDER for this compound ( Skeleton + Stereochemistry )


Search the Internet for the molecular formula C9H6O4


Search CHEMSPIDER for the molecular formula C9H6O4



(Description)



Your Total Usage of the CSEARCH-Robot-Referee




   667 Requests have been launched by molecules@robien.at   


  Year  


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  Major Revision  


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  Only Prediction  

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Wolfgang.Robien(at)univie.ac.at