NP-MRD: Showing NP-Card for Corydalisin D (NP0331141)

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Record Information

Version

2.0

Created at

2022-11-17 17:53:03 UTC

Updated at

2024-09-03 04:14:42 UTC

NP-MRD ID

NP0331141

Natural Product DOI

https://doi.org/10.57994/0005

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Corydalisin D

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311172218532D          

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M  END


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M  END
> <DATABASE_ID>
NP0331141

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CCNC(=O)\C=C/C2=CC=C(OC3=C(OC)C=C(\C=C\C(=O)NCCC4=CC(OC)=C(O)C=C4)C=C3)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H40N2O9/c1-45-33-21-27(5-11-29(33)41)17-19-39-37(43)15-9-25-7-13-31(35(23-25)47-3)49-32-14-8-26(24-36(32)48-4)10-16-38(44)40-20-18-28-6-12-30(42)34(22-28)46-2/h5-16,21-24,41-42H,17-20H2,1-4H3,(H,39,43)(H,40,44)/b15-9-,16-10+

> <INCHI_KEY>
FGVZRVXNFGLBTE-CKOAPEAFSA-N

> <FORMULA>
C38H40N2O9

> <MOLECULAR_WEIGHT>
668.743

> <EXACT_MASS>
668.273380876

$$$$

HEADER    PROTEIN                                 17-NOV-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-NOV-22         0                                  
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HETATM    2  O   UNK     0       2.667 -21.560   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335 -27.720   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.668 -28.490   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.668 -30.030   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335 -30.800   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.002 -30.800   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002 -32.340   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -33.110   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -34.650   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -35.420   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -34.650   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667 -35.420   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667 -36.960   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -37.730   0.000  0.00  0.00           C+0
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HETATM   21  C   UNK     0       6.668 -37.730   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001 -39.270   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667 -40.040   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667 -41.580   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334 -42.350   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -43.890   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.000 -44.660   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       2.667 -44.660   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.667 -46.200   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001 -46.970   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001 -48.510   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335 -49.280   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335 -50.820   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.668 -51.590   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.668 -53.130   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001 -51.590   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.001 -53.130   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.667 -50.820   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667 -49.280   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334 -39.270   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334 -37.730   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001 -33.110   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.667 -32.340   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.667 -30.800   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.335 -32.340   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.000 -23.100   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   45                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   42                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   41                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   40                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   31                                                       
CONECT   40   23   41                                                       
CONECT   41   40   18                                                       
CONECT   42   16   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   13                                                       
CONECT   46    5   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    3   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₀N₂O₉

Average Mass

668.7430 Da

Monoisotopic Mass

668.27338 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(CCNC(=O)\C=C/C2=CC=C(OC3=C(OC)C=C(\C=C\C(=O)NCCC4=CC(OC)=C(O)C=C4)C=C3)C(OC)=C2)=CC=C1O

InChI Identifier

InChI=1S/C38H40N2O9/c1-45-33-21-27(5-11-29(33)41)17-19-39-37(43)15-9-25-7-13-31(35(23-25)47-3)49-32-14-8-26(24-36(32)48-4)10-16-38(44)40-20-18-28-6-12-30(42)34(22-28)46-2/h5-16,21-24,41-42H,17-20H2,1-4H3,(H,39,43)(H,40,44)/b15-9-,16-10+

InChI Key

FGVZRVXNFGLBTE-CKOAPEAFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	whengshan@163.com	Not Available	Not Available	2022-11-17	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	whengshan@163.com	Not Available	Not Available	2022-11-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	whengshan@163.com	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	whengshan@163.com	Not Available	Not Available	2022-11-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	whengshan@163.com	Not Available	Not Available	2022-11-17	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

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

Not Available

Showing NP-Card for Corydalisin D (NP0331141)

MOL for NP0331141 (Corydalisin D)

3D MOL for NP0331141 (Corydalisin D)

3D SDF for NP0331141 (Corydalisin D)

3D-SDF for NP0331141 (Corydalisin D)

PDB for NP0331141 (Corydalisin D)

3D PDB for NP0331141 (Corydalisin D)

SMILES for NP0331141 (Corydalisin D)

INCHI for NP0331141 (Corydalisin D)

Structure for NP0331141 (Corydalisin D)

3D Structure for NP0331141 (Corydalisin D)