Automatic Evaluation Report from CSEARCH
created on 2021-03-09 at 11:25:40
based on 340,554 reference spectra



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Whenever using your private database, your request will be evaluated twice.
The first evaluation will be based on the CSEARCH-data and your private data,
the second evaluation will be based only on the CSEARCH-data.



Request from: [email protected]

Compound: compound_2

Project: Molecules,6,253[2001]


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: [email protected]

Compound: compound_2

Project: Molecules,6,253[2001]

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: C8H7NOS     Molecular weight is: 165.22 amu

INCHIKEY is: IPIDKUNLAGUKAZ-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

7 59.72 Q Q
8 112.50 S S




The marked carbons have been fully assigned

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


Recall this Compound from PUBCHEM ( Stereo-Match from searching 138,167,628 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 C8H7NOS


Search CHEMSPIDER for the molecular formula C8H7NOS



(Description)





Basic Evaluation: Checking Multiplicities



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

From structure 8 3 4 0 1 3 5 0
From spectrum 2 1 0 0 1 1 1 0


Overall impression on compatibility of multiplicity from structure and experiment

Quality bar





Evaluation based on Spectrum Prediction





2 line(s) given for 8 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
1 130.9 134.0 134.0 Chemical shift not available
2 115.2 116.1 116.1 Chemical shift not available
3 159.9 161.5 161.5 Chemical shift not available
4 115.2 116.1 116.1 Chemical shift not available
5 130.9 134.0 134.0 Chemical shift not available
6 120.2 114.0 120.2 Chemical shift not available
7 56.0 55.3 55.3 59.7 4.4 Assigned by author Inconsistent assignments in reference material
8 112.9 111.4 111.4 112.5 1.1 Assigned by author
  Absolute  
Signed
   2.03ppm   (2)   
   1.66ppm   (2)   
   2.75ppm   (2)   
   2.75ppm   (2)   
   2.75ppm   (2)   
   2.75ppm   (2)   


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

Structure representation by reference data over 5.0 shells on average




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


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 2.7ppm

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

EUR.J.ORG.CHEM.,2014,7814(2014)

Solvent: CDCL3

8 carbons given
8 lines given
8 assigned lines
0 exchangeable shifts

C8H7NOS
Spectrum

IPIDKUNLAGUKAZ

Search Structure on WEB

Availability of spectral data
Structure







No alternative structure found when searching CSEARCH for identical spectra

(Description)










Overall Impression


Reject
Quality bar



Reject; severe incompatibility detected




Compound: compound_2

Project: Molecules,6,253[2001]


Reject


The CSEARCH Robot Referee recommends: Reject; severe incompatibility detected

  • Less than 50% of the carbons assigned
  • 6 Lines duplicated during symmetry analysis
  • Number of carbons and number of lines inconsistent
  • 6 Lines are missing for assignment
  • NN-Prediction and HOSE-Code prediction differs significantly at 1 carbon position
  • 1 Identical structure can be found in the CSEARCH-database


Experimental values
Highlighting
Symmetry considerations
Highlighting
Predicted values
Highlighting
Matching map
Highlighting
Deviation per position ( Average is 2.7ppm )
Highlighting
Contribution of methods
HOSE NET NET&HOSE NONE
Highlighting
Overall Similarity Index is 8.3
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 138,167,628 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 C8H7NOS


Search CHEMSPIDER for the molecular formula C8H7NOS



(Description)

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Wolfgang.Robien(at)univie.ac.at