NP-MRD: Showing NP-Card for three-dihydrodiscorhabdin C (NP0352132)

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Record Information

Version

2.0

Created at

2026-01-20 16:49:22 UTC

Updated at

2026-02-17 03:35:06 UTC

NP-MRD ID

NP0352132

Natural Product DOI

https://doi.org/10.57994/5215

Secondary Accession Numbers

None

Natural Product Identification

Common Name

three-dihydrodiscorhabdin C

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02182314042D          

 25 29  0  0  0  0            999 V2000
    0.8053    2.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374    1.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663    0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911    0.4506    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1705   -0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -0.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457   -0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -1.0351    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    0.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085    1.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    2.5267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -0.5761    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8132   -1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025   -1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    0.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672    0.3553    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  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
 21 25  1  0  0  0  0
M  CHG  1  18   1
M  END


  Mrv2104 02182314042D          

 25 29  0  0  0  0            999 V2000
    0.8053    2.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374    1.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663    0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911    0.4506    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1705   -0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -0.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457   -0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -1.0351    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    0.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085    1.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    2.5267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -0.5761    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8132   -1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025   -1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    0.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672    0.3553    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  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
 21 25  1  0  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
NP0352132

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(Br)=CC2(CCNC3=C2C2=[NH+]CCC4=CNC(=C24)C3=O)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C18H15Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h5-7,16,22-24H,1-4H2/p+1

> <INCHI_KEY>
PYSBSZHLMZJQFU-UHFFFAOYSA-O

> <FORMULA>
C18H16Br2N3O2

> <MOLECULAR_WEIGHT>
466.152

> <EXACT_MASS>
463.960379

$$$$

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       1.503   4.645   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.304   3.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.843   3.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.644   2.050   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.184   2.086   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.723   2.121   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.524   0.806   0.000  0.00  0.00           C+0
HETATM    8 Br   UNK     0      10.063   0.841   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0       7.785  -0.546   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.585  -1.861   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.245  -0.581   0.000  0.00  0.00           C+0
HETATM   12 Br   UNK     0       5.506  -1.932   0.000  0.00  0.00          Br+0
HETATM   13  C   UNK     0       5.445   0.734   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.923   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.122   4.752   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.582   4.717   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.905   0.699   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.388  -1.075   0.000  0.00  0.00           N+1
HETATM   19  C   UNK     0       3.385  -2.243   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.871  -1.958   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.362  -0.505   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.059   0.089   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       0.066   1.624   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.565   1.979   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.365   0.663   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6   13   14                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    5                                                       
CONECT   14    5   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    3                                                       
CONECT   17    4   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    2   25                                                  
CONECT   25   24   17   21                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₆Br₂N₃O₂

Average Mass

466.1520 Da

Monoisotopic Mass

463.96038 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1C(Br)=CC2(CCNC3=C2C2=[NH+]CCC4=CNC(=C24)C3=O)C=C1Br

InChI Identifier

InChI=1S/C18H15Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h5-7,16,22-24H,1-4H2/p+1

InChI Key

PYSBSZHLMZJQFU-UHFFFAOYSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	[email protected]	Medical University of South Carolina	Cody Dickinson	2026-01-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	[email protected]	Medical University of South Carolina	Cody Dickinson	2026-01-20	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	[email protected]	Medical University of South Carolina	Cody Dickinson	2026-01-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	[email protected]	Medical University of South Carolina	Cody Dickinson	2026-01-20	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	[email protected]	Medical University of South Carolina	Cody Dickinson	2026-01-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Latrunculia oparinae & hamanni		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

Not Available

References

General References

Showing NP-Card for three-dihydrodiscorhabdin C (NP0352132)

MOL for NP0352132 (three-dihydrodiscorhabdin C)

3D MOL for NP0352132 (three-dihydrodiscorhabdin C)

3D SDF for NP0352132 (three-dihydrodiscorhabdin C)

3D-SDF for NP0352132 (three-dihydrodiscorhabdin C)

PDB for NP0352132 (three-dihydrodiscorhabdin C)

3D PDB for NP0352132 (three-dihydrodiscorhabdin C)

SMILES for NP0352132 (three-dihydrodiscorhabdin C)

INCHI for NP0352132 (three-dihydrodiscorhabdin C)

Structure for NP0352132 (three-dihydrodiscorhabdin C)

3D Structure for NP0352132 (three-dihydrodiscorhabdin C)