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Showing NP-Card for 6(1H)-Azulenone, 2,3-dihydro-1,4-dimethyl (NP0140803)

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Record Information
Version2.0
Created at2022-06-29 21:52:41 UTC
Updated at2022-06-29 21:52:41 UTC
NP-MRD IDNP0140803
Secondary Accession NumbersNone
Natural Product Identification
Common Name6(1H)-Azulenone, 2,3-dihydro-1,4-dimethyl
Description6(1H)-Azulenone, 2,3-dihydro-1,4-dimethyl belongs to the class of organic compounds known as tropones. Tropones are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group. 6(1H)-Azulenone, 2,3-dihydro-1,4-dimethyl is found in Acorus calamus. Based on a literature review very few articles have been published on 6(1H)-Azulenone, 2,3-dihydro-1,4-dimethyl.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0140803 (6(1H)-Azulenone, 2,3-dihydro-1,4-dimethyl)


  Mrv1652306292223522D          

 13 14  0  0  1  0            999 V2000
   -0.5033    0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -0.0336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7333   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -1.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -0.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for NP0140803 (6(1H)-Azulenone, 2,3-dihydro-1,4-dimethyl)

     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.5299   -1.1377    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562   -0.0382    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061    1.2211    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467    2.4542    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    3.4696    0.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913    2.6777    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    1.7882    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    0.3998    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -0.3871    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028   -1.7359    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399   -1.8074   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550   -0.4072   -0.5266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9303   -0.0864   -2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -2.0064    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4731   -0.7825    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -1.4453   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783    1.3009    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    3.6761    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    2.2078    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036   -2.5500    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529   -1.8009    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365   -2.5015   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -2.2085   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -0.2293   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -0.8074   -2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221    0.9575   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.2215   -2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  4  1  0
  4  5  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  8 12  1  0
  2  9  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 12 24  1  1
 11 22  1  0
 11 23  1  0
 10 20  1  0
 10 21  1  0
  7 19  1  0
  6 18  1  0
  3 17  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
M  END
Download

3D SDF for NP0140803 (6(1H)-Azulenone, 2,3-dihydro-1,4-dimethyl)


  Mrv1652306292223522D          

 13 14  0  0  1  0            999 V2000
   -0.5033    0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -0.0336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7333   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -1.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -0.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140803

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CCC2=C1C=CC(=O)C=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O/c1-8-3-5-12-9(2)7-10(13)4-6-11(8)12/h4,6-8H,3,5H2,1-2H3/t8-/m1/s1

> <INCHI_KEY>
MDFATIDEXXOYPV-MRVPVSSYSA-N

> <FORMULA>
C12H14O

> <MOLECULAR_WEIGHT>
174.243

> <EXACT_MASS>
174.104465071

$$$$
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3D-SDF for NP0140803 (6(1H)-Azulenone, 2,3-dihydro-1,4-dimethyl)

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PDB for NP0140803 (6(1H)-Azulenone, 2,3-dihydro-1,4-dimethyl)
HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -0.939   1.402   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.464  -0.063   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.369  -1.309   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.464  -2.555   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.001  -2.079   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.001  -0.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.205   0.421   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.706   0.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.375  -1.309   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.915  -1.309   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.706  -2.696   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.205  -3.039   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.862  -4.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0140803 (6(1H)-Azulenone, 2,3-dihydro-1,4-dimethyl)
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SMILES for NP0140803 (6(1H)-Azulenone, 2,3-dihydro-1,4-dimethyl)
C[C@@H]1CCC2=C1C=CC(=O)C=C2C
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INCHI for NP0140803 (6(1H)-Azulenone, 2,3-dihydro-1,4-dimethyl)
InChI=1S/C12H14O/c1-8-3-5-12-9(2)7-10(13)4-6-11(8)12/h4,6-8H,3,5H2,1-2H3/t8-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H14O
Average Mass174.2430 Da
Monoisotopic Mass174.10447 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C[C@@H]1CCC2=C1C=CC(=O)C=C2C
InChI Identifier
InChI=1S/C12H14O/c1-8-3-5-12-9(2)7-10(13)4-6-11(8)12/h4,6-8H,3,5H2,1-2H3/t8-/m1/s1
InChI KeyMDFATIDEXXOYPV-MRVPVSSYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Acorus calamusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tropones. Tropones are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group.
KingdomOrganic compounds  
Super ClassHydrocarbon derivatives  
ClassTropones  
Sub ClassNot Available
Direct ParentTropones  
Alternative Parents
Substituents
  • Tropone
    • 

  • Cyclic ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID57256965  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102004679  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available