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Showing NP-Card for Callyspongisine D (NP0331138)

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Record Information
Version2.0
Created at2022-11-17 17:51:07 UTC
Updated at2024-09-03 04:14:41 UTC
NP-MRD IDNP0331138
Natural Product DOIhttps://doi.org/10.57994/0004
Secondary Accession NumbersNone
Natural Product Identification
Common NameCallyspongisine D
DescriptionMethyl 2-bromo-4-methoxy-8-oxo-1H,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepine-4-carboxylate belongs to the class of organic compounds known as pyrroloazepines. Pyrroloazepines are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom. Based on a literature review very few articles have been published on methyl 2-bromo-4-methoxy-8-oxo-1H,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepine-4-carboxylate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331138 (Callyspongisine D)


  Mrv1652311172218512D          

 18 19  0  0  0  0            999 V2000
    3.1690    1.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106   -1.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306   -2.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -1.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -0.2055    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.4619    0.0000 N   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
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3D MOL for NP0331138 (Callyspongisine D)

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3D SDF for NP0331138 (Callyspongisine D)

  Mrv1652311172218512D          

 18 19  0  0  0  0            999 V2000
    3.1690    1.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106   -1.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333   -1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306   -2.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -1.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130   -0.2055    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    0.4619    0.0000 N   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331138

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(CCNC(=O)C2=C1C=C(Br)N2)OC

> <INCHI_IDENTIFIER>
InChI=1S/C11H13BrN2O4/c1-17-10(16)11(18-2)3-4-13-9(15)8-6(11)5-7(12)14-8/h5,14H,3-4H2,1-2H3,(H,13,15)

> <INCHI_KEY>
HHWJTSBSSGESOM-UHFFFAOYSA-N

> <FORMULA>
C11H13BrN2O4

> <MOLECULAR_WEIGHT>
317.139

> <EXACT_MASS>
316.00587

$$$$

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3D-SDF for NP0331138 (Callyspongisine D)
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PDB for NP0331138 (Callyspongisine D)
HEADER    PROTEIN                                 17-NOV-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-NOV-22         0                                  
HETATM    1  O   UNK     0       5.916   2.848   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.258   1.347   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.760   1.004   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       8.428  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.760  -1.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258  -2.114   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.926  -3.501   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.462  -3.616   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.054  -3.074   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.284  -4.597   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.080  -5.557   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.621  -2.511   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.054   0.386   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.054  -1.154   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590  -1.629   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.684  -0.384   0.000  0.00  0.00           C+0
HETATM   17 Br   UNK     0       1.144  -0.384   0.000  0.00  0.00          Br+0
HETATM   18  N   UNK     0       3.590   0.862   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9   14                                             
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9                                                            
CONECT   13    2   14   18                                                  
CONECT   14   13    6   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

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3D PDB for NP0331138 (Callyspongisine D)
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SMILES for NP0331138 (Callyspongisine D)
COC(=O)C1(CCNC(=O)C2=C1C=C(Br)N2)OC
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INCHI for NP0331138 (Callyspongisine D)
InChI=1S/C11H13BrN2O4/c1-17-10(16)11(18-2)3-4-13-9(15)8-6(11)5-7(12)14-8/h5,14H,3-4H2,1-2H3,(H,13,15)
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View in JSmol
Synonyms
ValueSource
Methyl 2-bromo-4-methoxy-8-oxo-1H,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepine-4-carboxylic acidGenerator
Chemical FormulaC11H13BrN2O4
Average Mass317.1390 Da
Monoisotopic Mass316.00587 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
COC(=O)C1(CCNC(=O)C2=C1C=C(Br)N2)OC
InChI Identifier
InChI=1S/C11H13BrN2O4/c1-17-10(16)11(18-2)3-4-13-9(15)8-6(11)5-7(12)14-8/h5,14H,3-4H2,1-2H3,(H,13,15)
InChI KeyHHWJTSBSSGESOM-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-11-17View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-11-17View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-11-17View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)a.salim@uq.edu.auNot AvailableNot Available2022-11-17View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrroloazepines. Pyrroloazepines are compounds containing a pyrroloazepine moiety, which is a bicyclic heterocycle which consists of a pyrrole ring fused to an azepine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Azepine is a 7-membered ring consisting of six carbon and one nitrogen atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrroloazepines  
Sub ClassNot Available
Direct ParentPyrroloazepines  
Alternative Parents
Substituents
  • Pyrroloazepine
    • 

  • 2-heteroaryl carboxamide
    • 

  • Azepine
    • 

  • Aryl bromide
    • 

  • Aryl halide
    • 

  • Substituted pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Methyl ester
    • 

  • Pyrrole
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Lactam
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxylic acid derivative
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Azacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organohalogen compound
    • 

  • Organobromide
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 ID32674804  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163018988  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. DOI: 10.1039/c4ob00091a