Automatic Evaluation Report from CSEARCH
created on 2021-03-09 at 11:28:31
based on 340,554 reference spectra



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Request from: [email protected]

Compound: Compound_3

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_3

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: C10H11NS     Molecular weight is: 177.27 amu

INCHIKEY is: JWUVOBXFPXHNDZ-UHFFFAOYAA



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

10 119.75 S 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

7 42.60 A Q Q
8 45.20 A Q Q
9 45.20 A Q Q




Chemical shift values of exchange-group A

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 C10H11NS


Search CHEMSPIDER for the molecular formula C10H11NS



(Description)





Basic Evaluation: Checking Multiplicities



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

From structure 10 5 2 0 3 5 5 0
From spectrum 4 1 0 0 3 1 3 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 3 42.60ppm 45.20ppm 2.60ppm Q

Quality bar





Evaluation based on Spectrum Prediction





4 line(s) given for 10 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
1 141.2 139.5 140.4 Chemical shift not available
2 127.7 123.6 125.7 Chemical shift not available
3 139.4 137.2 137.6 Chemical shift not available
4 127.7 123.6 125.7 Chemical shift not available
5 141.2 139.5 140.4 Chemical shift not available
6 117.2 131.4 117.2 Chemical shift not available
7 21.9 21.2 21.2 42.6 21.4 Exchangeable assigned by author
8 21.7 20.1 20.5 45.2 24.7 Exchangeable assigned by author
9 21.7 20.1 20.5 45.2 24.7 Exchangeable assigned by author
10 112.1 113.7 112.9 119.8 6.9 Assigned by author Only very few similar structures
  Absolute  
Signed
   18.85ppm   (4)   
   18.85ppm   (4)   
   19.44ppm   (4)   
   19.44ppm   (4)   
   19.44ppm   (4)   
   19.44ppm   (4)   


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

Structure representation by reference data over 2.9 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


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 19.4ppm

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


Reject
Quality bar



Reject; severe incompatibility detected




Compound: Compound_3

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
  • Deviation between experimental and predicted data is 19.4ppm
  • 3 Experimental shift values differ more than 10ppm from prediction
  • 4 Carbon positions ( out of 10 ) have a severe assignment problem
  • Spectrum prediction - minor inconsistencies found


Experimental values
Highlighting
Symmetry considerations
Highlighting
Predicted values
Highlighting
Matching map
Highlighting
Deviation per position ( Average is 19.4ppm )
Highlighting
Contribution of methods
HOSE NET NET&HOSE NONE
Highlighting
Overall Similarity Index is 19.4
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 138,167,628 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 C10H11NS


Search CHEMSPIDER for the molecular formula C10H11NS



(Description)

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Wolfgang.Robien(at)univie.ac.at