NP-MRD: Showing NP-Card for methyl furanonaphthoquinone I (NP0353359)

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Record Information

Version

2.0

Created at

2026-02-20 15:45:48 UTC

Updated at

2026-03-01 03:35:06 UTC

NP-MRD ID

NP0353359

Natural Product DOI

https://doi.org/10.57994/7827

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl furanonaphthoquinone I

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03212312582D          

 28 30  0  0  1  0            999 V2000
    3.5658    1.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950    0.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258   -1.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -1.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6989    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6504   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311   -1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -0.8139    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  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  6  0  0  0
M  END


  Mrv2104 03212312582D          

 28 30  0  0  1  0            999 V2000
    3.5658    1.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950    0.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258   -1.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -1.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6989    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6504   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311   -1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -0.8139    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  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0353359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C3=C1[C@@](C)(CCC=C(C)C)[C@H](C)O3)C(=O)C(C)=C(OC)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O5/c1-12(2)9-8-10-23(5)14(4)28-22-17-15(11-16(26-6)18(22)23)20(25)21(27-7)13(3)19(17)24/h9,11,14H,8,10H2,1-7H3/t14-,23-/m0/s1

> <INCHI_KEY>
ATECFPLKGNHKKU-PSLXWICFSA-N

> <FORMULA>
C23H28O5

> <MOLECULAR_WEIGHT>
384.472

> <EXACT_MASS>
384.193674002

$$$$

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  O   UNK     0       6.656   3.484   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.384   2.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.923   2.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.735   3.388   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.651   0.722   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.191   0.674   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.919  -0.683   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.840  -0.587   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.568  -1.944   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.573   0.818   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.301  -0.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.490  -1.848   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.950  -1.800   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.139  -3.109   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.600  -3.061   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.222  -0.443   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.034   0.866   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.039   2.042   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.614   1.460   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.305   2.271   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.727  -0.076   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.214  -0.365   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.708  -1.819   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.805  -2.108   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.311  -3.562   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.304  -4.728   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.824  -3.851   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.190  -1.519   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   11                                                  
CONECT    9    8                                                            
CONECT   10    2   11   17                                                  
CONECT   11   10    8   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   21                                                  
CONECT   17   16   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   16   22   28                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   21                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈O₅

Average Mass

384.4720 Da

Monoisotopic Mass

384.19367 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C3=C1[C@@](C)(CCC=C(C)C)[C@H](C)O3)C(=O)C(C)=C(OC)C2=O

InChI Identifier

InChI=1S/C23H28O5/c1-12(2)9-8-10-23(5)14(4)28-22-17-15(11-16(26-6)18(22)23)20(25)21(27-7)13(3)19(17)24/h9,11,14H,8,10H2,1-7H3/t14-,23-/m0/s1

InChI Key

ATECFPLKGNHKKU-PSLXWICFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	[email protected]	Jiangsu university	Shan Lu	2026-02-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	[email protected]	Jiangsu university	Shan Lu	2026-02-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	[email protected]	Jiangsu university	Shan Lu	2026-02-20	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	[email protected]	Jiangsu university	Shan Lu	2026-02-20	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	[email protected]	Jiangsu university	Shan Lu	2026-02-20	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	[email protected]	Jiangsu university	Shan Lu	2026-02-20	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	[email protected]	Jiangsu university	Shan Lu	2026-02-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

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

Showing NP-Card for methyl furanonaphthoquinone I (NP0353359)

MOL for NP0353359 (methyl furanonaphthoquinone I)

3D MOL for NP0353359 (methyl furanonaphthoquinone I)

3D SDF for NP0353359 (methyl furanonaphthoquinone I)

3D-SDF for NP0353359 (methyl furanonaphthoquinone I)

PDB for NP0353359 (methyl furanonaphthoquinone I)

3D PDB for NP0353359 (methyl furanonaphthoquinone I)

SMILES for NP0353359 (methyl furanonaphthoquinone I)

INCHI for NP0353359 (methyl furanonaphthoquinone I)

Structure for NP0353359 (methyl furanonaphthoquinone I)

3D Structure for NP0353359 (methyl furanonaphthoquinone I)