NP-MRD: Showing NP-Card for 2-[(2-methoxybenzoyl-5-hydroxy) amino]-4,5-dimethoxy-methyl ester (NP0351772)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2025-11-05 03:37:56 UTC

Updated at

2025-11-06 01:01:03 UTC

NP-MRD ID

NP0351772

Natural Product DOI

https://doi.org/10.57994/4842

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2-methoxybenzoyl-5-hydroxy) amino]-4,5-dimethoxy-methyl ester

Description

2-[(2-methoxybenzoyl-5-hydroxy) amino]-4,5-dimethoxy-methyl ester was first documented in 2025 (PMID: 41086255).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05112320502D          

 26 27  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
  5 21  2  0  0  0  0
  4 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
  2 26  1  0  0  0  0
M  END


  Mrv2104 05112320502D          

 26 27  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
  5 21  2  0  0  0  0
  4 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351772

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC(OC)=C(OC)C=C1NC(=O)C1=C(OC)C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO7/c1-23-14-6-5-10(20)7-12(14)17(21)19-13-9-16(25-3)15(24-2)8-11(13)18(22)26-4/h5-9,20H,1-4H3,(H,19,21)

> <INCHI_KEY>
SDPWZWYHNXBWSU-UHFFFAOYSA-N

> <FORMULA>
C18H19NO7

> <MOLECULAR_WEIGHT>
361.35

> <EXACT_MASS>
361.116151956

$$$$

HEADER    PROTEIN                                 11-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-MAY-23         0                                  
HETATM    1  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15    7   17                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21    5                                                            
CONECT   22    4   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25    2                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₉NO₇

Average Mass

361.3500 Da

Monoisotopic Mass

361.11615 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC(OC)=C(OC)C=C1NC(=O)C1=C(OC)C=CC(O)=C1

InChI Identifier

InChI=1S/C18H19NO7/c1-23-14-6-5-10(20)7-12(14)17(21)19-13-9-16(25-3)15(24-2)8-11(13)18(22)26-4/h5-9,20H,1-4H3,(H,19,21)

InChI Key

SDPWZWYHNXBWSU-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	Not Available	Traditional Chinese Medicine University Of Guangzhou	Chaozhan Lin	2025-11-05	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, C5D5N, experimental)	Not Available	Traditional Chinese Medicine University Of Guangzhou	Chaozhan Lin	2025-11-05	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	Not Available	Traditional Chinese Medicine University Of Guangzhou	Chaozhan Lin	2025-11-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)	Not Available	Traditional Chinese Medicine University Of Guangzhou	Chaozhan Lin	2025-11-05	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	Not Available	Traditional Chinese Medicine University Of Guangzhou	Chaozhan Lin	2025-11-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)	Not Available	Traditional Chinese Medicine University Of Guangzhou	Chaozhan Lin	2025-11-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	Not Available	Traditional Chinese Medicine University Of Guangzhou	Chaozhan Lin	2025-11-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)	Not Available	Traditional Chinese Medicine University Of Guangzhou	Chaozhan Lin	2025-11-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)	Not Available	Traditional Chinese Medicine University Of Guangzhou	Chaozhan Lin	2025-11-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)	Not Available	Traditional Chinese Medicine University Of Guangzhou	Chaozhan Lin	2025-11-05	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)	Not Available	Traditional Chinese Medicine University Of Guangzhou	Chaozhan Lin	2025-11-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)	Not Available	Traditional Chinese Medicine University Of Guangzhou	Chaozhan Lin	2025-11-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C5D5N, experimental)	Not Available	Traditional Chinese Medicine University Of Guangzhou	Chaozhan Lin	2025-11-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C5D5N, experimental)	Not Available	Traditional Chinese Medicine University Of Guangzhou	Chaozhan Lin	2025-11-05	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 100.0, C2D6OS, simulated)	Liudapao0809@163.com	Traditional Chinese Medicine University Of Guangzhou	liu siyuan	2025-11-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400.0, C2D6OS, simulated)	Liudapao0809@163.com	Traditional Chinese Medicine University Of Guangzhou	liu siyuan	2025-11-05	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Delphinium trichophorum		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 2-[(2-methoxybenzoyl-5-hydroxy) amino]-4,5-dimethoxy-methyl ester (NP0351772)

MOL for NP0351772 (2-[(2-methoxybenzoyl-5-hydroxy) amino]-4,5-dimethoxy-methyl ester)

3D MOL for NP0351772 (2-[(2-methoxybenzoyl-5-hydroxy) amino]-4,5-dimethoxy-methyl ester)

3D SDF for NP0351772 (2-[(2-methoxybenzoyl-5-hydroxy) amino]-4,5-dimethoxy-methyl ester)

3D-SDF for NP0351772 (2-[(2-methoxybenzoyl-5-hydroxy) amino]-4,5-dimethoxy-methyl ester)

PDB for NP0351772 (2-[(2-methoxybenzoyl-5-hydroxy) amino]-4,5-dimethoxy-methyl ester)

3D PDB for NP0351772 (2-[(2-methoxybenzoyl-5-hydroxy) amino]-4,5-dimethoxy-methyl ester)

SMILES for NP0351772 (2-[(2-methoxybenzoyl-5-hydroxy) amino]-4,5-dimethoxy-methyl ester)

INCHI for NP0351772 (2-[(2-methoxybenzoyl-5-hydroxy) amino]-4,5-dimethoxy-methyl ester)

Structure for NP0351772 (2-[(2-methoxybenzoyl-5-hydroxy) amino]-4,5-dimethoxy-methyl ester)

3D Structure for NP0351772 (2-[(2-methoxybenzoyl-5-hydroxy) amino]-4,5-dimethoxy-methyl ester)