Automatic Evaluation Report from CSEARCH
created on 2018-02-23 at 12:57:08
based on 340,554 reference spectra



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Your query structure is automatically matched against the PUBCHEM-collection,
at the moment containing nearly 100 millions of chemical structures.




Request from: cpb.kiusianin@robien.org

Compound: KIUSIANIN-B_21-HYDROXY-CHOLEST-4,20-DIEN-3-ONE_COMPOUND-2

Project: CHEM.PHARM.BULL.,62,937[2014]CSEARCH-NUMBER:UWBT013935-20150627


Database Number of Entries Owner of Database


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N. Haider, W. Robien; http://nmrpredict.orc.univie.ac.at/c13robot/robot.php


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 56,549 (B) CSEARCH-Data / Wolfgang Robien
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 39,132 (E) CSEARCH-Data / Wolfgang Robien + NMR-Database University of Mainz
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CSEARCH-Version: 9.4.0
Robot-Referee: 2017:06:10



Request from: cpb.kiusianin@robien.org

Compound: KIUSIANIN-B_21-HYDROXY-CHOLEST-4,20-DIEN-3-ONE_COMPOUND-2

Project: CHEM.PHARM.BULL.,62,937[2014]CSEARCH-NUMBER:UWBT013935-20150627

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: C27H42O2     Molecular weight is: 398.63 amu

INCHIKEY is: NLZUWZZVWZLMOY-RSQAWRLABB



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 35.70 T -
2 34.00 T -
3 199.50 S -
4 123.80 D -
5 171.40 S -
6 32.90 T -
7 31.90 T -
8 36.00 D -
9 53.90 D -
10 38.70 S -
11 17.40 Q -
12 20.90 T -
13 38.00 T -
14 43.40 S -
15 12.80 Q -
16 55.00 D -
17 25.50 T -
18 24.10 T -
19 55.40 D -
20 137.50 S -
21 61.20 T -
22 131.40 D -
23 25.80 T -
24 39.60 T -
25 27.70 D -
26 22.50 Q -
27 22.50 Q -




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 ( Skeleton-Match from searching 112,561,204 compounds )

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 C27H42O2


Search CHEMSPIDER for the molecular formula C27H42O2



(Description)





Basic Evaluation: Checking Multiplicities



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

From structure 27 5 7 11 4 16 11 0
From spectrum 27 5 7 11 4 16 11 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 36.4 35.7 35.7 35.7 0.0 Assigned by author
2 34.5 33.9 33.9 34.0 0.1 Assigned by author
3 199.7 199.5 199.5 199.5 0.0 Assigned by author
4 123.7 123.9 123.9 123.8 0.1 Assigned by author
5 170.4 170.9 170.9 171.4 0.5 Assigned by author
6 32.2 32.7 32.7 32.9 0.2 Assigned by author
7 31.2 32.3 32.3 31.9 0.4 Assigned by author
8 35.8 35.9 35.9 36.0 0.1 Assigned by author
9 52.4 53.8 53.8 53.9 0.1 Assigned by author
10 38.5 38.7 38.7 38.7 0.0 Assigned by author
11 18.0 17.3 17.3 17.4 0.1 Assigned by author
12 21.5 20.9 20.9 20.9 0.0 Assigned by author
13 39.3 38.0 38.0 38.0 0.0 Assigned by author
14 45.5 43.4 43.4 43.4 0.0 Assigned by author Only very few similar structures
15 13.6 12.8 12.8 12.8 0.0 Assigned by author
16 51.0 55.0 55.0 55.0 0.0 Assigned by author Only very few similar structures
17 26.8 25.5 25.5 25.5 0.0 Assigned by author
18 24.9 24.1 24.1 24.1 0.0 Assigned by author
19 56.3 55.4 55.4 55.4 0.0 Assigned by author
20 144.3 137.5 144.3 137.5 6.8 Assigned by author Large Difference between NET & HOSE
Only very few similar structures
21 63.5 61.2 61.2 61.2 0.0 Assigned by author Only very few similar structures
22 129.5 131.4 131.4 131.4 0.0 Assigned by author
23 27.7 25.8 25.8 25.8 0.0 Assigned by author
24 39.1 39.6 39.6 39.6 0.0 Assigned by author
25 28.3 27.7 27.7 27.7 0.0 Assigned by author
26 22.7 22.4 22.4 22.5 0.1 Assigned by author
27 22.7 22.4 22.4 22.5 0.1 Assigned by author
  Absolute  
Signed
   1.21ppm   (27)  
   -0.41ppm   (27)  
   0.07ppm   (27)  
   0.03ppm   (27)  
   0.32ppm   (27)  
   -0.23ppm   (27)  


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 0.3ppm

Quality bar



Spectrum
Spectrum
Spectrum


  Your assignment  
 Difference to predicted values 
Highlighting
Highlighting







1 Entry found when searching CSEARCH for identical structures

(Description)




Identical structure:
Entry # 1 of 1

CHEM.PHARM.BULL.,62,937(2014)

Solvent: CDCL3

27 carbons given
27 lines given
27 assigned lines
0 exchangeable shifts

C27H42O2
Spectrum

NLZUWZZVWZLMOY

Search Structure on WEB

Availability of spectral data
Structure







No alternative structure found when searching CSEARCH for identical spectra

(Description)










Overall Impression


Accept
Quality bar



Accept as it is




Compound: KIUSIANIN-B_21-HYDROXY-CHOLEST-4,20-DIEN-3-ONE_COMPOUND-2

Project: CHEM.PHARM.BULL.,62,937[2014]CSEARCH-NUMBER:UWBT013935-20150627


Accept


The CSEARCH Robot Referee recommends: Accept as it is

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Experimental values
Highlighting
Predicted values
Highlighting
Matching map
Highlighting
Deviation per position ( Average is 0.3ppm )
Highlighting
Carbons having strong stereochemical effects
Highlighting
Contribution of methods
HOSE NET NET&HOSE NONE
Highlighting
Overall Similarity Index is 1.1
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 ( Skeleton-Match from searching 112,561,204 compounds )

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 C27H42O2


Search CHEMSPIDER for the molecular formula C27H42O2



(Description)


Your Total Usage of the CSEARCH-Robot-Referee




   2 Requests have been launched by cpb.kiusianin@robien.org   


  Year  
  Accept  
  Minor Revision  
  Major Revision  
  Reject  


  Only Prediction  

2018 2



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