Automatic Evaluation Report from CSEARCH
created on 2021-04-27 at 12:46:30
based on 340,554 reference spectra




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Request from: molecules@robien.at

Compound: PYROJACAREUBINE_COMPOUND-3

Project: MOLECULES,15,7106[2010]CSEARCH-NUMBER:UWLU072496-20131004



Database Number of Entries Owner of Database


Please cite the CSEARCH-Robot-Referee as:

N. Haider, W. Robien; http://nmrpredict.orc.univie.ac.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

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





Request from: molecules@robien.at

Compound: PYROJACAREUBINE_COMPOUND-3

Project: MOLECULES,15,7106[2010]CSEARCH-NUMBER:UWLU072496-20131004

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: C23H20O7     Molecular weight is: 408.41 amu

INCHIKEY is: AODAQURCQUEPRH-UHFFFAOYAE



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

1 164.20 S -
2 103.30 S -
3 161.50 S -
4 99.40 S -
5 146.40 S -
9 118.20 S -
10 113.50 D -
11 110.40 S -
12 180.80 S -
13 101.60 S -




The marked carbons have been fully assigned

Structural diagram


The marked carbons have exchangeable assigned lines

Structural diagram


Carbon number Chemical Shift Value Exchange Flag Multiplicity from Structure Multiplicity from Experiment

14 121.40 A D -
15 131.00 B D -
16 78.90 C S -
17 28.40 D Q -
18 28.40 D Q -
19 115.20 A D -
20 127.20 B D -
21 78.20 C S -
22 28.30 D Q -
23 28.30 D Q -




Chemical shift values of exchange-group A

Structural diagram


Chemical shift values of exchange-group B

Structural diagram


Chemical shift values of exchange-group C

Structural diagram


Chemical shift values of exchange-group D

Structural diagram


The marked carbons have no lines 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


138,184,003 Compounds searched in PUBCHEM - nothing found


4,400,967 Compounds searched in Emolecules - nothing found


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 C23H20O7


Search CHEMSPIDER for the molecular formula C23H20O7



(Description)






Basic Evaluation: Checking Multiplicities




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

From structure 23 14 5 0 4 14 9 0
From spectrum 20 11 5 0 4 11 9 0


Overall impression on compatibility of multiplicity from structure and experiment

Quality bar






Basic Evaluation: Checking Exchange Flags




Flag Number of Shifts Lowest Shift value Highest Shift value Range Multiplicity Comment

A 2 115.20ppm 121.40ppm 6.20ppm D Range is large - please check
Unflagged line within range ( 118.20 ppm )
Unflagged line less than 2.0ppm away from exchange-group ( 113.50 ppm )
B 2 127.20ppm 131.00ppm 3.80ppm D
C 2 78.20ppm 78.90ppm 0.70ppm S
D 4 28.30ppm 28.40ppm 0.10ppm Q

Quality bar






Evaluation based on Spectrum Prediction






20 line(s) given for 23 carbon positions






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
1 150.5 148.7 149.1 164.2 15.1 Assigned by author Only very few similar structures
2 104.9 103.5 103.5 103.3 0.2 Assigned by author
3 146.3 148.8 148.3 161.5 13.2 Assigned by author Only very few similar structures
4 128.7 134.0 131.4 99.4 32.0 Assigned by author Large Difference between NET & HOSE
Only very few similar structures
Inconsistent assignments in reference material
5 143.9 145.3 144.6 146.4 1.8 Assigned by author
6 145.0 144.1 144.5 Chemical shift not available
7 136.6 135.1 135.4 Chemical shift not available
8 146.2 146.4 146.4 Chemical shift not available
9 126.3 117.4 117.4 118.2 0.8 Assigned by author Large Difference between NET & HOSE
Inconsistent assignments in reference material
10 115.0 113.4 113.4 113.5 0.1 Assigned by author
11 117.3 113.9 114.5 110.4 4.1 Assigned by author
12 180.9 181.7 181.3 180.8 0.5 Assigned by author
13 99.5 102.3 100.9 101.6 0.7 Assigned by author Only very few similar structures
14 126.4 120.7 120.7 121.4 0.7 Exchangeable assigned by author Large Difference between NET & HOSE
Inconsistent assignments in reference material
15 129.3 130.6 130.6 131.0 0.4 Exchangeable assigned by author
16 78.2 78.5 78.5 78.9 0.4 Exchangeable assigned by author
17 27.8 28.1 28.1 28.4 0.3 Exchangeable assigned by author
18 27.8 28.1 28.1 28.4 0.3 Exchangeable assigned by author
19 120.3 115.5 115.5 115.2 0.3 Exchangeable assigned by author
20 129.1 128.9 128.9 127.2 1.7 Exchangeable assigned by author
21 78.2 78.1 78.1 78.2 0.1 Exchangeable assigned by author
22 27.8 27.8 27.8 28.3 0.5 Exchangeable assigned by author
23 27.8 27.8 27.8 28.3 0.5 Exchangeable assigned by author
  Absolute  
Signed
   4.89ppm   (20)  
   -1.06ppm   (20)  
   3.75ppm   (20)  
   -0.42ppm   (20)  
   3.68ppm   (20)  
   -0.20ppm   (20)  



Average deviation to experimental values
( Number of shift pairs used )

Structure representation by reference data over 4.4 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 3.7ppm

Quality bar



Spectrum
Spectrum
Spectrum


  Your assignment  
 Difference to predicted values 
Highlighting
Highlighting








Nothing found when searching CSEARCH for identical structures

(Description)











No alternative structure found when searching CSEARCH for identical spectra

(Description)












Overall Impression


Major revision
Quality bar



Major revision necessary; high probability for errors




Compound: PYROJACAREUBINE_COMPOUND-3

Project: MOLECULES,15,7106[2010]CSEARCH-NUMBER:UWLU072496-20131004


Major revision


The CSEARCH Robot Referee recommends: Major revision necessary; high probability for errors

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Experimental values
Highlighting
Symmetry considerations
Highlighting
Predicted values
Highlighting
Matching map
Highlighting
Deviation per position ( Average is 3.7ppm )
Highlighting
Carbons having strong stereochemical effects
Highlighting
Contribution of methods
HOSE NET NET&HOSE NONE
Highlighting
Overall Similarity Index is 9.5
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


138,184,003 Compounds searched in PUBCHEM - nothing found


4,400,967 Compounds searched in Emolecules - nothing found


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 C23H20O7


Search CHEMSPIDER for the molecular formula C23H20O7



(Description)



Your Total Usage of the CSEARCH-Robot-Referee




   685 Requests have been launched by molecules@robien.at   


  Year  


  Accept  


  Minor Revision  


  Major Revision  


  Reject  


  Only Prediction  

2021 36 453 165 31





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Wolfgang.Robien(at)univie.ac.at