NP-MRD: Showing NP-Card for (S,Z)-1-((5-(3-hydroxy-2-(methoxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol (NP0352120)

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Record Information

Version

2.0

Created at

2026-01-14 07:45:11 UTC

Updated at

2026-01-16 01:01:01 UTC

NP-MRD ID

NP0352120

Natural Product DOI

https://doi.org/10.57994/5203

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(S,Z)-1-((5-(3-hydroxy-2-(methoxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02122305012D          

 31 34  0  0  1  0            999 V2000
    3.6018   -3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -4.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -5.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -5.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -6.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -7.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -6.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -6.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -7.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -8.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  6 15  1  0  0  0  0
  4 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 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  2  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
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END


  Mrv2104 02122305012D          

 31 34  0  0  1  0            999 V2000
    3.6018   -3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -4.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -5.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -5.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -6.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -7.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -6.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -6.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -7.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -8.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  6 15  1  0  0  0  0
  4 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 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  2  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
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352120

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCC1=C(O)C=CC=C1\C=C/C1=NC(C)=C(C[C@@H]2OCC3=C(O)C=CC=C23)N=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C25H26N2O4/c1-15-21(11-10-17-6-4-8-23(28)19(17)13-30-3)26-16(2)22(27-15)12-25-18-7-5-9-24(29)20(18)14-31-25/h4-11,25,28-29H,12-14H2,1-3H3/b11-10-/t25-/m0/s1

> <INCHI_KEY>
DURQZOJJPAQDIO-BOWHEOPPSA-N

> <FORMULA>
C25H26N2O4

> <MOLECULAR_WEIGHT>
418.493

> <EXACT_MASS>
418.189257325

$$$$

HEADER    PROTEIN                                 12-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-FEB-23         0                                  
HETATM    1  C   UNK     0       6.723  -5.662   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.217  -5.982   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.187  -4.838   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.220  -1.303   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.924   1.777   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.204  -6.622   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.235  -7.767   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.741  -7.447   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.772  -8.591   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.296 -10.056   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.789 -10.376   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.759  -9.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.253  -9.552   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.777 -11.016   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.807 -12.161   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.331 -13.625   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.313 -11.841   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.344 -12.985   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.868 -14.450   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.898 -15.594   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9    6                                                  
CONECT   16    4   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18    2   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆N₂O₄

Average Mass

418.4930 Da

Monoisotopic Mass

418.18926 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COCC1=C(O)C=CC=C1\C=C/C1=NC(C)=C(C[C@@H]2OCC3=C(O)C=CC=C23)N=C1C

InChI Identifier

InChI=1S/C25H26N2O4/c1-15-21(11-10-17-6-4-8-23(28)19(17)13-30-3)26-16(2)22(27-15)12-25-18-7-5-9-24(29)20(18)14-31-25/h4-11,25,28-29H,12-14H2,1-3H3/b11-10-/t25-/m0/s1

InChI Key

DURQZOJJPAQDIO-BOWHEOPPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	xdl120318@163.com	Dalian University	Dongliang Xiao	2026-01-15	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	xdl120318@163.com	Dalian University	Dongliang Xiao	2026-01-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	xdl120318@163.com	Dalian University	Dongliang Xiao	2026-01-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	xdl120318@163.com	Dalian University	Dongliang Xiao	2026-01-15	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	xdl120318@163.com	Dalian University	Dongliang Xiao	2026-01-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	xdl120318@163.com	Dalian University	Dongliang Xiao	2026-01-15	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alternaria		Not Available
Alternaria		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 (S,Z)-1-((5-(3-hydroxy-2-(methoxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol (NP0352120)

MOL for NP0352120 ((S,Z)-1-((5-(3-hydroxy-2-(methoxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol)

3D MOL for NP0352120 ((S,Z)-1-((5-(3-hydroxy-2-(methoxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol)

3D SDF for NP0352120 ((S,Z)-1-((5-(3-hydroxy-2-(methoxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol)

3D-SDF for NP0352120 ((S,Z)-1-((5-(3-hydroxy-2-(methoxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol)

PDB for NP0352120 ((S,Z)-1-((5-(3-hydroxy-2-(methoxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol)

3D PDB for NP0352120 ((S,Z)-1-((5-(3-hydroxy-2-(methoxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol)

SMILES for NP0352120 ((S,Z)-1-((5-(3-hydroxy-2-(methoxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol)

INCHI for NP0352120 ((S,Z)-1-((5-(3-hydroxy-2-(methoxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol)

Structure for NP0352120 ((S,Z)-1-((5-(3-hydroxy-2-(methoxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol)

3D Structure for NP0352120 ((S,Z)-1-((5-(3-hydroxy-2-(methoxymethyl)styryl)-3,6-dimethylpyrazin-2-yl)methyl)-1,3-dihydroisobenzofuran-4-ol)