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Showing NP-Card for 6α-Hydroxycinnamolide (NP0331375)

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Record Information
Version1.0
Created at2022-12-23 08:08:23 UTC
Updated at2024-04-19 09:39:05 UTC
NP-MRD IDNP0331375
Secondary Accession NumbersNone
Natural Product Identification
Common Name6α-Hydroxycinnamolide
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0331375 (6α-Hydroxycinnamolide)


  Mrv1652312232209082D          

 19 21  0  0  1  0            999 V2000
    1.5452    0.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5810    1.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.8508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8457   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8011   -0.1495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
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3D MOL for NP0331375 (6α-Hydroxycinnamolide)

Download
3D SDF for NP0331375 (6α-Hydroxycinnamolide)

  Mrv1652312232209082D          

 19 21  0  0  1  0            999 V2000
    1.5452    0.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910    0.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5810    1.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -0.8508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8457   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -0.8765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8011   -0.1495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12COC(=O)C1=C[C@H](O)C1C(C)(C)CCC[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-14(2)5-4-6-15(3)10-8-18-13(17)9(10)7-11(16)12(14)15/h7,10-12,16H,4-6,8H2,1-3H3/t10-,11-,12?,15+/m0/s1

> <INCHI_KEY>
IXMDKTHAKBRIQD-SBXIWPSPSA-N

> <FORMULA>
C15H22O3

> <MOLECULAR_WEIGHT>
250.338

> <EXACT_MASS>
250.156894568

$$$$

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3D-SDF for NP0331375 (6α-Hydroxycinnamolide)
Download
PDB for NP0331375 (6α-Hydroxycinnamolide)
HEADER    PROTEIN                                 23-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-DEC-22         0                                  
HETATM    1  O   UNK     0       2.884   0.300   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.060  -0.694   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.556  -0.327   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.284   1.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.823   1.078   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.551   2.435   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.635  -0.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.174  -0.183   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.859   1.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.604   0.389   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.985  -1.492   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.257  -2.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.718  -2.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.907  -1.588   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.179  -2.945   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.367  -1.636   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       7.095  -0.279   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       5.373  -2.812   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.947  -2.230   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   14                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    7   15   16                                             
CONECT   15   14                                                            
CONECT   16   14    3   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18    2                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

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3D PDB for NP0331375 (6α-Hydroxycinnamolide)
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SMILES for NP0331375 (6α-Hydroxycinnamolide)
[H][C@]12COC(=O)C1=C[C@H](O)C1C(C)(C)CCC[C@]21C
Download
INCHI for NP0331375 (6α-Hydroxycinnamolide)
InChI=1S/C15H22O3/c1-14(2)5-4-6-15(3)10-8-18-13(17)9(10)7-11(16)12(14)15/h7,10-12,16H,4-6,8H2,1-3H3/t10-,11-,12?,15+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H22O3
Average Mass250.3380 Da
Monoisotopic Mass250.15689 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@]12COC(=O)C1=C[C@H](O)C1C(C)(C)CCC[C@]21C
InChI Identifier
InChI=1S/C15H22O3/c1-14(2)5-4-6-15(3)10-8-18-13(17)9(10)7-11(16)12(14)15/h7,10-12,16H,4-6,8H2,1-3H3/t10-,11-,12?,15+/m0/s1
InChI KeyIXMDKTHAKBRIQD-SBXIWPSPSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 126 MHz, CD3OD, experimental)phamthihuong@sookmyung.ac.krNot AvailableNot Available2022-12-23View Spectrum
1D NMR13C NMR Spectrum (1D, 125.78 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500.18 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
External LinksNot Available
References
General ReferencesNot Available