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Showing NP-Card for Aspcandine (NP0331342)

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Record Information
Version1.0
Created at2022-12-23 00:01:21 UTC
Updated at2024-04-19 09:38:04 UTC
NP-MRD IDNP0331342
Secondary Accession NumbersNone
Natural Product Identification
Common NameAspcandine
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0331342 (Aspcandine)


  Mrv1652312232201012D          

 18 20  0  0  1  0            999 V2000
    4.2773    2.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    2.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459    1.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -0.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354    0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    2.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    1.5641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2629    2.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882    0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    1.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552    0.6741    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  9  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
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3D MOL for NP0331342 (Aspcandine)

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3D SDF for NP0331342 (Aspcandine)

  Mrv1652312232201012D          

 18 20  0  0  1  0            999 V2000
    4.2773    2.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277    2.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349    1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459    1.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -0.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354    0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    2.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    1.5641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2629    2.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882    0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    1.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552    0.6741    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  9  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331342

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC(=O)C3=C(NC1=CC(=O)N2)C(O)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C12H10N2O3/c15-9-3-1-2-6-10(16)4-7-8(14-12(6)9)5-11(17)13-7/h1-3,5,7,14-15H,4H2,(H,13,17)/t7-/m0/s1

> <INCHI_KEY>
NOBHIGNNRJLKNB-ZETCQYMHSA-N

> <FORMULA>
C12H10N2O3

> <MOLECULAR_WEIGHT>
230.223

> <EXACT_MASS>
230.06914219

$$$$

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3D-SDF for NP0331342 (Aspcandine)
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PDB for NP0331342 (Aspcandine)
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       7.984   5.546   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.332   4.152   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.305   2.958   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.772   3.429   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.912   2.394   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.586   0.889   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.120   0.418   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.794  -1.087   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.979   1.453   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.599   0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.792   4.134   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.845   2.920   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       4.224   4.329   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       5.205   1.422   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.892   0.618   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.721   1.618   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.310   3.041   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       1.223   1.258   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    3    7   10                                                  
CONECT   10    9   14                                                       
CONECT   11    2   12                                                       
CONECT   12   11   13   14   17                                             
CONECT   13   12                                                            
CONECT   14   12   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

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3D PDB for NP0331342 (Aspcandine)
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SMILES for NP0331342 (Aspcandine)
[H][C@]12CC(=O)C3=C(NC1=CC(=O)N2)C(O)=CC=C3
Download
INCHI for NP0331342 (Aspcandine)
InChI=1S/C12H10N2O3/c15-9-3-1-2-6-10(16)4-7-8(14-12(6)9)5-11(17)13-7/h1-3,5,7,14-15H,4H2,(H,13,17)/t7-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H10N2O3
Average Mass230.2230 Da
Monoisotopic Mass230.06914 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@]12CC(=O)C3=C(NC1=CC(=O)N2)C(O)=CC=C3
InChI Identifier
InChI=1S/C12H10N2O3/c15-9-3-1-2-6-10(16)4-7-8(14-12(6)9)5-11(17)13-7/h1-3,5,7,14-15H,4H2,(H,13,17)/t7-/m0/s1
InChI KeyNOBHIGNNRJLKNB-ZETCQYMHSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)ymatsuda@cityu.edu.hkNot AvailableNot Available2022-12-23View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)ymatsuda@cityu.edu.hkNot AvailableNot Available2022-12-23View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 151 MHz, C2D6OS, experimental)ymatsuda@cityu.edu.hkNot AvailableNot Available2022-12-23View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)ymatsuda@cityu.edu.hkNot AvailableNot Available2022-12-23View Spectrum
HMBC NMR[1H, 15N] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)ymatsuda@cityu.edu.hkNot AvailableNot Available2022-12-23View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)ymatsuda@cityu.edu.hkNot AvailableNot Available2022-12-23View Spectrum
1D NMR1H NMR Spectrum (1D, 600.17 MHz, C2D6OS, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 150.93 MHz, C2D6OS, 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