NP-MRD: Showing NP-Card for N-benzylcytisine (NP0353335)

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Record Information

Version

2.0

Created at

2026-02-20 09:04:08 UTC

Updated at

2026-02-20 12:01:05 UTC

NP-MRD ID

NP0353335

Natural Product DOI

https://doi.org/10.57994/7800

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-benzylcytisine

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03212306162D          

 21 24  0  0  1  0            999 V2000
   -0.8037   -0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    0.0478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -0.6529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9671   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    0.7009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053    1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    1.4016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7530    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525    0.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    1.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    0.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   -0.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995    0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324    1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462    1.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  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
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  5 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353335

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1C=CC=C2[C@@H]3C[C@@H](CN(CC4=CC=CC=C4)C3)CN12

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O/c21-18-8-4-7-17-16-9-15(12-20(17)18)11-19(13-16)10-14-5-2-1-3-6-14/h1-8,15-16H,9-13H2/t15-,16+/m0/s1

> <INCHI_KEY>
OKPJEOSIUJHZFG-JKSUJKDBSA-N

> <FORMULA>
C18H20N2O

> <MOLECULAR_WEIGHT>
280.371

> <EXACT_MASS>
280.157563272

$$$$

HEADER    PROTEIN                                 21-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-23         0                                  
HETATM    1  C   UNK     0      -1.500  -0.377   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.033   0.089   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.960  -1.088   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.495  -1.219   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.672  -0.226   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.802   1.308   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.810   2.486   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.275   2.616   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.406   0.546   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.098   1.624   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.197   1.963   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.327   3.497   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.460   1.082   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.330  -0.452   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.936  -1.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.638   0.660   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.106   0.194   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.244   1.231   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.914   2.736   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.446   3.202   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.308   2.165   0.000  0.00  0.00           C+0
CONECT    1    2   16                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8    2                                                       
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    5                                                       
CONECT   16    1   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₀N₂O

Average Mass

280.3710 Da

Monoisotopic Mass

280.15756 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O=C1C=CC=C2[C@@H]3C[C@@H](CN(CC4=CC=CC=C4)C3)CN12

InChI Identifier

InChI=1S/C18H20N2O/c21-18-8-4-7-17-16-9-15(12-20(17)18)11-19(13-16)10-14-5-2-1-3-6-14/h1-8,15-16H,9-13H2/t15-,16+/m0/s1

InChI Key

OKPJEOSIUJHZFG-JKSUJKDBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.31, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.052, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.31, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.052, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-20	View Spectrum

Species

Species of Origin

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

DOI: 10.1016/j.molstruc.2010.10.036

Showing NP-Card for N-benzylcytisine (NP0353335)

MOL for NP0353335 (N-benzylcytisine)

3D MOL for NP0353335 (N-benzylcytisine)

3D SDF for NP0353335 (N-benzylcytisine)

3D-SDF for NP0353335 (N-benzylcytisine)

PDB for NP0353335 (N-benzylcytisine)

3D PDB for NP0353335 (N-benzylcytisine)

SMILES for NP0353335 (N-benzylcytisine)

INCHI for NP0353335 (N-benzylcytisine)

Structure for NP0353335 (N-benzylcytisine)

3D Structure for NP0353335 (N-benzylcytisine)