Automatic Evaluation Report from CSEARCH
created on 2018-02-23 at 12:21:09
based on 340,554 reference spectra



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Request from: cpb.kiusianin@robien.org

Compound: KIUSIANIN-A_3-BETA-HYDROXY-LANOSTANE-7,[24E]-DIEN-26-AL_COMPOUND-1

Project: CHEM.PHARM.BULL.,62,937[2014]CSEARCH-NUMBER:UWBT013934-20160521


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

Permanent URL
This page can be verified by a digital signature



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



Request from: cpb.kiusianin@robien.org

Compound: KIUSIANIN-A_3-BETA-HYDROXY-LANOSTANE-7,[24E]-DIEN-26-AL_COMPOUND-1

Project: CHEM.PHARM.BULL.,62,937[2014]CSEARCH-NUMBER:UWBT013934-20160521

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: C30H48O2     Molecular weight is: 440.71 amu

INCHIKEY is: CXPKYCXFLMPMEZ-XZJOZCMKBT



Numbering Scheme derived from the drawing sequence used during the calculation

Structural diagram


Definition of Stereo-Centers

Structural diagram

1 Stereocenter/Stereobond is not properly defined

The marked carbons have been fully assigned

Structural diagram


Carbon number Chemical Shift Value Multiplicity from Structure Multiplicity from Experiment

1 37.20 T -
2 27.70 T -
3 79.30 D -
4 39.00 S -
5 27.60 Q -
6 14.70 Q -
7 50.70 D -
8 24.00 T -
9 118.10 D -
10 145.70 S -
11 49.00 D -
12 35.00 S -
13 13.10 Q -
14 18.10 T -
15 33.80 T -
16 43.60 S -
17 21.90 Q -
18 52.90 D -
19 28.30 T -
20 34.00 T -
21 51.20 S -
22 27.30 Q -
23 36.10 D -
24 18.20 Q -
25 34.70 T -
26 26.10 T -
27 155.50 D -
28 139.20 S -
29 195.40 D -
30 9.20 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 ( Stereo-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 C30H48O2


Search CHEMSPIDER for the molecular formula C30H48O2



(Description)





Performing Symmetry Analysis




Eventually Symmetry Error: Same environment - Different shiftvalue

Structural diagram




Basic Evaluation: Checking Multiplicities



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

From structure 30 6 8 9 7 15 15 0
From spectrum 30 6 8 9 7 15 15 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 37.3 36.9 36.9 37.2 0.3 Assigned by author
2 27.4 27.5 27.5 27.7 0.2 Assigned by author
Check assignment - maybe 27.60 ?
3 78.8 79.1 79.1 79.3 0.2 Assigned by author
4 38.1 38.4 38.4 39.0 0.6 Assigned by author
5 25.5 25.9 25.9 27.6 1.7 Assigned by author
Check assignment - maybe 27.30 ?
6 16.8 17.0 17.0 14.7 2.3 Assigned by author
Check assignment - maybe 18.10 ?		 Inconsistent assignments in reference material
7 50.3 50.4 50.4 50.7 0.3 Assigned by author
8 24.1 24.0 24.0 24.0 0.0 Assigned by author
9 120.7 118.1 118.1 118.1 0.0 Assigned by author Inconsistent assignments in reference material
10 144.4 146.5 146.5 145.7 0.8 Assigned by author
11 45.4 48.2 48.2 49.0 0.8 Assigned by author
12 36.2 35.0 35.0 35.0 0.0 Assigned by author
13 16.5 15.5 15.5 13.1 2.4 Assigned by author
Check assignment - maybe 14.70 ?		 Inconsistent assignments in reference material
14 22.0 20.4 20.4 18.1 2.3 Assigned by author
Check assignment - maybe 21.90 ?		 Inconsistent assignments in reference material
15 31.3 32.9 32.9 33.8 0.9 Assigned by author
16 44.9 43.9 43.9 43.6 0.3 Assigned by author
17 16.4 19.5 19.5 21.9 2.4 Assigned by author
Check assignment - maybe 13.10 ?		 Inconsistent assignments in reference material
18 50.4 52.7 52.7 52.9 0.2 Assigned by author
19 28.5 28.5 28.5 28.3 0.2 Assigned by author
20 31.3 32.8 32.8 34.0 1.2 Assigned by author
21 51.9 50.3 50.3 51.2 0.9 Assigned by author
22 24.8 26.2 26.2 27.3 1.1 Assigned by author
Check assignment - maybe 26.10 ?
23 36.4 36.1 36.1 36.1 0.0 Assigned by author
24 18.7 18.6 18.6 18.2 0.4 Assigned by author
25 35.0 34.7 34.7 34.7 0.0 Assigned by author
26 26.4 25.9 25.9 26.1 0.2 Assigned by author
Check assignment - maybe 27.70 ?
27 156.7 155.3 155.3 155.5 0.2 Assigned by author
28 137.4 139.2 139.2 139.2 0.0 Assigned by author
29 192.9 195.2 195.2 195.4 0.2 Assigned by author Inconsistent assignments in reference material
30 9.5 10.0 10.0 9.2 0.8 Assigned by author
  Absolute  
Signed
   1.60ppm   (30)  
   0.35ppm   (30)  
   0.70ppm   (30)  
   0.06ppm   (30)  
   0.70ppm   (30)  
   0.06ppm   (30)  

   0.71ppm   (30)  
   0.06ppm   (30)  
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 0.7ppm

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

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

Solvent: CDCL3

30 carbons given
30 lines given
30 assigned lines
0 exchangeable shifts

C30H48O2
Spectrum

CXPKYCXFLMPMEZ

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



Your evaluation was classified either as "Major revision" or "Reject",
therefore a similarity search using your peaklist over
74,435,185 predicted CNMR-Spectra for the PUBCHEM-Structures
has been automatically launched

Recall Result from Spectral Similarity Search




Compound: KIUSIANIN-A_3-BETA-HYDROXY-LANOSTANE-7,[24E]-DIEN-26-AL_COMPOUND-1

Project: CHEM.PHARM.BULL.,62,937[2014]CSEARCH-NUMBER:UWBT013934-20160521


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 0.7ppm )
Highlighting
Carbons having strong stereochemical effects
Highlighting
Contribution of methods
HOSE NET NET&HOSE NONE
Highlighting
Overall Similarity Index is 1.2
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 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 C30H48O2


Search CHEMSPIDER for the molecular formula C30H48O2



(Description)




Start systematic searching for alternate structures





Numbering Scheme derived from the drawing sequence used during the calculation

Structural diagram

CarbonExperimental
shift value		 NN-ValueDifference to
experimental value		 HOSE-ValueDifference to
experimental value		 Best-ValueDifference to
experimental value		 Total Deviation
1 37.20 37.33 0.13 36.89 0.31 36.89 0.31 0.76
2 27.70 27.36 0.34 27.55 0.15 27.55 0.15 0.64
3 79.30 78.84 0.46 79.06 0.24 79.06 0.24 0.93
4 39.00 38.10 0.90 38.43 0.57 38.43 0.57 2.03
5 27.60 25.47 2.13 25.95 1.65 25.95 1.65 5.44
6 14.70 16.79 2.09 17.04 2.34 17.04 2.34 6.77
7 50.70 50.28 0.42 50.39 0.31 50.39 0.31 1.05
8 24.00 24.12 0.12 23.96 0.04 23.96 0.04 0.20
9 118.10 120.75 2.65 118.12 0.02 118.12 0.02 2.70
10 145.70 144.41 1.29 146.49 0.79 146.49 0.79 2.86
11 49.00 45.41 3.59 48.20 0.80 48.20 0.80 5.18
12 35.00 36.22 1.22 35.00 0.00 35.00 0.00 1.22
13 13.10 16.51 3.41 15.51 2.41 15.51 2.41 8.22
14 18.10 22.02 3.92 20.39 2.29 20.39 2.29 8.50
15 33.80 31.32 2.48 32.95 0.85 32.95 0.85 4.18
16 43.60 44.93 1.33 43.94 0.34 43.94 0.34 2.00
17 21.90 16.38 5.52 19.47 2.43 19.47 2.43 10.39
18 52.90 50.36 2.54 52.75 0.15 52.75 0.15 2.84
19 28.30 28.53 0.23 28.50 0.20 28.50 0.20 0.64
20 34.00 31.25 2.75 32.84 1.16 32.84 1.16 5.07
21 51.20 51.92 0.72 50.30 0.90 50.30 0.90 2.52
22 27.30 24.77 2.53 26.17 1.13 26.17 1.13 4.80
23 36.10 36.39 0.29 36.10 0.00 36.10 0.00 0.29
24 18.20 18.73 0.53 18.57 0.37 18.57 0.37 1.26
25 34.70 34.98 0.28 34.73 0.03 34.73 0.03 0.35
26 26.10 26.36 0.26 25.88 0.22 25.88 0.22 0.70
27 155.50 156.72 1.22 155.27 0.23 155.27 0.23 1.67
28 139.20 137.43 1.77 139.19 0.01 139.19 0.01 1.79
29 195.40 192.88 2.52 195.17 0.23 195.17 0.23 2.98
30 9.20 9.48 0.28 9.99 0.79 9.99 0.79 1.87
1.60 0.70 0.70 3.00



Carbons involved in structural modifications - large deviation found

Structural diagram

40 Alternative Structure Proposals have been generated


  Structure with smaller deviation than proposal  
  Your structure proposal  
  Structure with larger deviation than proposal  
  Structure with extremely large deviation  
  Structure with different multiplicity than proposal  


Structure Proposal # 1

ZPHBLIHVNGZGER

Deviation = 1.35ppm

C30H49NO2


Search WEB for skeleton

Multiplicity different with
respect to your proposal
Proposal
Proposal
Proposal

Structure Proposal # 2

CXPKYCXFLMPMEZ

Deviation = 1.36ppm

C30H48O2


Search WEB for skeleton
Recall this
Compound from
PUBCHEM
Data in
CSEARCH
Proposal
Proposal
Proposal

Structure Proposal # 3

BTZZXXSWVDVFPU

Deviation = 1.41ppm

C30H47ClO2


Search WEB for skeleton

Multiplicity different with
respect to your proposal
Proposal
Proposal
Proposal

Structure Proposal # 4

BZQBLLHNQNUNPL

Deviation = 1.42ppm

C30H47IO2


Search WEB for skeleton

Multiplicity different with
respect to your proposal
Proposal
Proposal
Proposal

Structure Proposal # 5

XGZQCYMZSIVUIF

Deviation = 1.43ppm

C30H48O2S


Search WEB for skeleton

Multiplicity different with
respect to your proposal
Proposal
Proposal
Proposal

Structure Proposal # 6

JQWXHUKLYGXONB

Deviation = 1.45ppm

C30H47FO2


Search WEB for skeleton

Multiplicity different with
respect to your proposal
Proposal
Proposal
Proposal

Structure Proposal # 7

ITVQGYBGLRDHKL

Deviation = 1.49ppm

C30H47FO2


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 8

OYOYPQYSRDKMDV

Deviation = 1.51ppm

C30H47IO2


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 9

LTUZTWKUZIDSQM

Deviation = 1.54ppm

C30H47BrO2


Search WEB for skeleton

Multiplicity different with
respect to your proposal
Proposal
Proposal
Proposal

Structure Proposal # 10

ISRFNVUZTSSBRB

Deviation = 1.68ppm

C30H47BrO2


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 11

NBEYBYWRPQYABV

Deviation = 1.80ppm

C30H47ClO


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 12

PGUPFFLMLRDBMR

Deviation = 1.99ppm

C30H48O3


Search WEB for skeleton

Multiplicity different with
respect to your proposal
Proposal
Proposal
Proposal

Structure Proposal # 13

GQHAETXLIKAOGV

Deviation = 2.20ppm

C30H47IO


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 14

UWCXETYNSOUPNN

Deviation = 2.28ppm

C30H48O3


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 15

FNEQDTVVQMHZEW

Deviation = 2.50ppm

C30H49NO2


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 16

WCLIMMJBDLEKEH

Deviation = 2.68ppm

C30H48O2


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 17

FFQRFMIXWDPKQJ

Deviation = 2.78ppm

C30H47BrO


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 18

OERAFRXLWPKWFS

Deviation = 2.83ppm

C30H49NO


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 19

KGWDENSKEOZLCE

Deviation = 3.02ppm

C30H47ClO2


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 20

DBLLDZISDXSOQE

Deviation = 3.16ppm

C30H48OS


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 21

KAZPSMVKKRYKSL

Deviation = 3.18ppm

C30H48O


Search WEB for skeleton

Multiplicity different with
respect to your proposal
Proposal
Proposal
Proposal

Structure Proposal # 22

FAGZXOGTBZVTDU

Deviation = 3.67ppm

C30H48OS


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 23

BOUIWQLWVOGGOW

Deviation = 3.82ppm

C30H48O2S


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 24

LUPQORCXUOLGGQ

Deviation = 3.82ppm

C30H47FO


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 25

NJCHPSBPVMEGHH

Deviation = 3.83ppm

C30H47ClS


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 26

KMRCGINCWKIDNV

Deviation = 4.03ppm

C30H47IS


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 27

WJNMPAIRUXRZQK

Deviation = 4.38ppm

C30H47BrS


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 28

CDTBYFOLYXLSLM

Deviation = 4.50ppm

C30H49NS


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 29

XGFRBFLVAUNUDH

Deviation = 4.87ppm

C30H48S2


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 30

CXRMPSCVHCHGJV

Deviation = 5.10ppm

C30H47FS


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 31

RWJULWKDECZOMH

Deviation = 5.45ppm

C30H49NO


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 32

KDAKWQOIKLMZTC

Deviation = 5.51ppm

C30H48O2


Search WEB for skeleton

Multiplicity different with
respect to your proposal
Recall this
Compound from
PUBCHEM
Data in
CSEARCH
Proposal
Proposal
Proposal

Structure Proposal # 33

BSWJBECZHYKCTG

Deviation = 5.64ppm

C30H48ClN


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 34

CHWNPXDVWCVSKK

Deviation = 5.81ppm

C30H48O2


Search WEB for skeleton

Multiplicity different with
respect to your proposal
Proposal
Proposal
Proposal

Structure Proposal # 35

DXOVMRHSLUIOJW

Deviation = 5.85ppm

C30H48IN


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 36

QRBSZQIIDYJOON

Deviation = 5.98ppm

C30H50N2


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 37

IIDXGWPJQGQUCE

Deviation = 6.08ppm

C30H49NS


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 38

PDVSDPFTFYYSGD

Deviation = 6.13ppm

C30H48BrN


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 39

DICCPNLDOZNSML

Deviation = 6.61ppm

C30H50O


Search WEB for skeleton

Multiplicity different with
respect to your proposal
Recall this
Compound from
PUBCHEM
Data in
CSEARCH
Proposal
Proposal
Proposal

Structure Proposal # 40

ZBNIJWBROXKJHV

Deviation = 6.79ppm

C30H48FN


Search WEB for skeleton
Proposal
Proposal
Proposal

Structure Proposal # 41

OEJWNZLJHZJYTI

Deviation = 7.18ppm

C30H48O2


Search WEB for skeleton

Multiplicity different with
respect to your proposal
Proposal
Proposal
Proposal

Summary of Structures: 29 Structures shown sorted by similarity, multiplicity fits

  Reasonable alternative structure  
  Structure available in CSEARCH  
  Structure available in PUBCHEM  

Proposal # 1
Similarity: 1.36ppm     CXPKYCXFLMPMEZ     PUBCHEM

Proposal
Proposal # 2
Similarity: 1.49ppm     ITVQGYBGLRDHKL

Proposal
Proposal # 3
Similarity: 1.51ppm     OYOYPQYSRDKMDV

Proposal
Proposal # 4
Similarity: 1.68ppm     ISRFNVUZTSSBRB

Proposal
Proposal # 5
Similarity: 1.80ppm     NBEYBYWRPQYABV

Proposal
Proposal # 6
Similarity: 2.20ppm     GQHAETXLIKAOGV

Proposal
Proposal # 7
Similarity: 2.28ppm     UWCXETYNSOUPNN

Proposal
Proposal # 8
Similarity: 2.50ppm     FNEQDTVVQMHZEW

Proposal
Proposal # 9
Similarity: 2.68ppm     WCLIMMJBDLEKEH

Proposal
Proposal # 10
Similarity: 2.78ppm     FFQRFMIXWDPKQJ

Proposal
Proposal # 11
Similarity: 2.83ppm     OERAFRXLWPKWFS

Proposal
Proposal # 12
Similarity: 3.02ppm     KGWDENSKEOZLCE

Proposal
Proposal # 13
Similarity: 3.16ppm     DBLLDZISDXSOQE

Proposal
Proposal # 14
Similarity: 3.67ppm     FAGZXOGTBZVTDU

Proposal
Proposal # 15
Similarity: 3.82ppm     BOUIWQLWVOGGOW

Proposal
Proposal # 16
Similarity: 3.82ppm     LUPQORCXUOLGGQ

Proposal
Proposal # 17
Similarity: 3.83ppm     NJCHPSBPVMEGHH

Proposal
Proposal # 18
Similarity: 4.03ppm     KMRCGINCWKIDNV

Proposal
Proposal # 19
Similarity: 4.38ppm     WJNMPAIRUXRZQK

Proposal
Proposal # 20
Similarity: 4.50ppm     CDTBYFOLYXLSLM

Proposal
Proposal # 21
Similarity: 4.87ppm     XGFRBFLVAUNUDH

Proposal
Proposal # 22
Similarity: 5.10ppm     CXRMPSCVHCHGJV

Proposal
Proposal # 23
Similarity: 5.45ppm     RWJULWKDECZOMH

Proposal
Proposal # 24
Similarity: 5.64ppm     BSWJBECZHYKCTG

Proposal
Proposal # 25
Similarity: 5.85ppm     DXOVMRHSLUIOJW

Proposal
Proposal # 26
Similarity: 5.98ppm     QRBSZQIIDYJOON

Proposal
Proposal # 27
Similarity: 6.08ppm     IIDXGWPJQGQUCE

Proposal
Proposal # 28
Similarity: 6.13ppm     PDVSDPFTFYYSGD

Proposal
Proposal # 29
Similarity: 6.79ppm     ZBNIJWBROXKJHV

Proposal

Showing only structures either existing in CSEARCH or PUBCHEM


Proposal # 1
Similarity: 1.36ppm     CXPKYCXFLMPMEZ     PUBCHEM

Proposal



Summary of searching for alternative Structures


Project: CHEM.PHARM.BULL.,62,937[2014]CSEARCH-NUMBER:UWBT013934-20160521
Compound: KIUSIANIN-A_3-BETA-HYDROXY-LANOSTANE-7,[24E]-DIEN-26-AL_COMPOUND-1

Evaluation gave "MINOR REVISION"
Recall Result from Spectral Similarity Search
  Your assignment  
 Difference to predicted values 
Highlighting
Highlighting
  Your proposal   Best proposal   Best proposal (out of 1) which exists  
either in CSEARCH or PUBCHEM

  Deviation = 1.36 ppm  
Position = 1
  Deviation = 1.35 ppm  
Deviation = 1.36 ppm
Position = 1
Your proposal
Best proposal
Best existing proposal
CXPKYCXFLMPMEZ
ZPHBLIHVNGZGER
CXPKYCXFLMPMEZ
C30H48O2
C30H49NO2
C30H48O2

Scanning structural space:
Completed
CPU used:
2.031 seconds
Structures processed:
41
Isomers / Non-Isomers:
5 / 36
Structures with correct multiplicity:
29
Structures available in CSEARCH or PUBCHEM:
1
CSEARCH-Database: Version 9.4.0     CSEARCH-Robot-Referee from 2017:06:10

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Wolfgang.Robien(at)univie.ac.at