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Showing NP-Card for three-dihydrodiscorhabdin C rearrangement product (NP0352133)

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Record Information
Version2.0
Created at2026-01-20 16:52:19 UTC
Updated at2026-02-17 03:35:07 UTC
NP-MRD IDNP0352133
Natural Product DOIhttps://doi.org/10.57994/5216
Secondary Accession NumbersNone
Natural Product Identification
Common Namethree-dihydrodiscorhabdin C rearrangement product
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0352133 (three-dihydrodiscorhabdin C rearrangement product)


  Mrv2104 02182314072D          

 24 28  0  0  0  0            999 V2000
    1.0127    2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    0.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716   -0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -0.6127    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2387   -0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    0.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -0.1945    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7644    0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    2.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    2.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -0.7502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6447   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535   -1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842    0.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    0.2853    0.0000 C   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  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  5 12  2  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
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 20 24  1  0  0  0  0
M  CHG  1  17   1
M  END
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3D MOL for NP0352133 (three-dihydrodiscorhabdin C rearrangement product)

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3D SDF for NP0352133 (three-dihydrodiscorhabdin C rearrangement product)

  Mrv2104 02182314072D          

 24 28  0  0  0  0            999 V2000
    1.0127    2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    0.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716   -0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252   -0.6127    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2387   -0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    0.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -0.1945    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7644    0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    2.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    2.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -0.7502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6447   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535   -1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842    0.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    0.2853    0.0000 C   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  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  5 12  2  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
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 20 24  1  0  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_ID>
NP0352133

> <DATABASE_NAME>
NP-MRD

> <SMILES>
BrC1=CC2=C(C(Br)=C1)C1=C(NCC2)C(=O)C2=C3C(CC[NH+]=C13)=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Br2N3O/c19-10-5-8-1-3-22-17-14(12(8)11(20)6-10)15-13-9(2-4-21-15)7-23-16(13)18(17)24/h5-7,22-23H,1-4H2/p+1

> <INCHI_KEY>
YOVSMQBSDFCADZ-UHFFFAOYSA-O

> <FORMULA>
C18H14Br2N3O

> <MOLECULAR_WEIGHT>
448.137

> <EXACT_MASS>
445.949815

$$$$

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3D-SDF for NP0352133 (three-dihydrodiscorhabdin C rearrangement product)
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PDB for NP0352133 (three-dihydrodiscorhabdin C rearrangement product)
HEADER    PROTEIN                                 18-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-FEB-23         0                                  
HETATM    1  O   UNK     0       1.890   4.581   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.555   3.192   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.090   3.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.754   1.683   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.255   1.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.480  -0.187   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0       5.274  -1.144   0.000  0.00  0.00          Br+0
HETATM    8  C   UNK     0       7.912  -0.753   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.119   0.203   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0      10.551  -0.363   0.000  0.00  0.00          Br+0
HETATM   11  C   UNK     0       8.894   1.727   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.462   2.293   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.466   3.833   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.264   4.797   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.762   4.458   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.883   0.413   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.186  -1.400   0.000  0.00  0.00           N+1
HETATM   18  C   UNK     0       3.070  -2.462   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.593  -2.026   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.232  -0.529   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.122   0.205   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.157   1.719   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.684   1.922   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.348   0.533   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12    5   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    3                                                       
CONECT   16    4   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    2   24                                                  
CONECT   24   23   16   20                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

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3D PDB for NP0352133 (three-dihydrodiscorhabdin C rearrangement product)
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SMILES for NP0352133 (three-dihydrodiscorhabdin C rearrangement product)
BrC1=CC2=C(C(Br)=C1)C1=C(NCC2)C(=O)C2=C3C(CC[NH+]=C13)=CN2
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INCHI for NP0352133 (three-dihydrodiscorhabdin C rearrangement product)
InChI=1S/C18H13Br2N3O/c19-10-5-8-1-3-22-17-14(12(8)11(20)6-10)15-13-9(2-4-21-15)7-23-16(13)18(17)24/h5-7,22-23H,1-4H2/p+1
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H14Br2N3O
Average Mass448.1370 Da
Monoisotopic Mass445.94982 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
BrC1=CC2=C(C(Br)=C1)C1=C(NCC2)C(=O)C2=C3C(CC[NH+]=C13)=CN2
InChI Identifier
InChI=1S/C18H13Br2N3O/c19-10-5-8-1-3-22-17-14(12(8)11(20)6-10)15-13-9(2-4-21-15)7-23-16(13)18(17)24/h5-7,22-23H,1-4H2/p+1
InChI KeyYOVSMQBSDFCADZ-UHFFFAOYSA-O
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)[email protected]Medical University of South CarolinaCody Dickinson2026-01-20View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)[email protected]Medical University of South CarolinaCody Dickinson2026-01-20View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)[email protected]Medical University of South CarolinaCody Dickinson2026-01-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)[email protected]Medical University of South CarolinaCody Dickinson2026-01-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)[email protected]Medical University of South CarolinaCody Dickinson2026-01-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Latrunculia oparinae & hamanni
      Not 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 References