NP-MRD: Showing NP-Card for drymariamide C (NP0332777)

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Record Information

Version

1.0

Created at

2024-04-20 00:22:27 UTC

Updated at

2024-04-28 18:20:17 UTC

NP-MRD ID

NP0332777

Secondary Accession Numbers

None

Natural Product Identification

Common Name

drymariamide C

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022302592D          

 57 64  0  0  1  0            999 V2000
    3.3934    1.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    2.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8592    3.1715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2237    3.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4767    5.2651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END


  Mrv2104 01022302592D          

 57 64  0  0  1  0            999 V2000
    3.3934    1.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0332777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12NC3=C(C=CC=C3)[C@]1(O)C[C@@H]1N2C(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H45N7O8/c49-26-16-14-25(15-17-26)21-30-38(54)48-33(22-41(56)27-10-4-5-11-28(27)45-40(41)48)39(55)47-19-6-12-31(47)35(51)42-23-34(50)43-29(20-24-8-2-1-3-9-24)37(53)46-18-7-13-32(46)36(52)44-30/h1-5,8-11,14-17,29-33,40,45,49,56H,6-7,12-13,18-23H2,(H,42,51)(H,43,50)(H,44,52)/t29-,30-,31-,32-,33-,40-,41+/m0/s1

> <INCHI_KEY>
RSLSYNIJXZDLAZ-RZASBCAKSA-N

> <FORMULA>
C41H45N7O8

> <MOLECULAR_WEIGHT>
763.852

> <EXACT_MASS>
763.332961437

$$$$

HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  O   UNK     0       6.334   3.307   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.642   4.816   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.538   6.069   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       9.070   5.920   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.751   7.137   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.328   8.575   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.223   9.828   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.692   9.364   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.704   7.824   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.165   8.312   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.619   6.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.152   6.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.789   5.035   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.894   3.782   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.361   3.931   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.724   5.332   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      10.255   5.796   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.243   7.336   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      10.707   8.805   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       9.621  11.015   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.481  12.483   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      11.498   7.025   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.708   4.518   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.813   3.265   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.450   1.863   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.555   0.610   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.022   0.759   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.127  -0.494   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.385   2.161   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.280   3.414   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.110   4.964   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.974   3.925   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.634   4.684   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.978   5.978   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       4.472   6.366   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       2.939   6.515   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.302   7.917   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.769   8.066   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.126   6.812   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.511   5.411   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.384   4.158   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.917   4.306   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.554   5.708   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.659   6.961   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       3.197   9.170   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       2.559  10.572   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.454  11.825   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       4.987  11.676   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       5.882  12.929   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.415  12.780   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       8.053  11.379   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       9.583  11.552   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.891  13.061   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.551  13.820   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.245  14.331   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       1.026  10.720   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.044   5.262   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   18                                             
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   11   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    9    6   19                                             
CONECT   19   18                                                            
CONECT   20    7   21   51                                                  
CONECT   21   20                                                            
CONECT   22    5                                                            
CONECT   23    4   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31    2   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   31   34   36                                                  
CONECT   36   35   37   57                                                  
CONECT   37   36   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   37   46                                                       
CONECT   46   45   47   56                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   55                                                  
CONECT   50   49   51   54                                                  
CONECT   51   50   20   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   50                                                       
CONECT   55   49                                                            
CONECT   56   46                                                            
CONECT   57   36                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₅N₇O₈

Average Mass

763.8520 Da

Monoisotopic Mass

763.33296 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12NC3=C(C=CC=C3)[C@]1(O)C[C@@H]1N2C(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C41H45N7O8/c49-26-16-14-25(15-17-26)21-30-38(54)48-33(22-41(56)27-10-4-5-11-28(27)45-40(41)48)39(55)47-19-6-12-31(47)35(51)42-23-34(50)43-29(20-24-8-2-1-3-9-24)37(53)46-18-7-13-32(46)36(52)44-30/h1-5,8-11,14-17,29-33,40,45,49,56H,6-7,12-13,18-23H2,(H,42,51)(H,43,50)(H,44,52)/t29-,30-,31-,32-,33-,40-,41+/m0/s1

InChI Key

RSLSYNIJXZDLAZ-RZASBCAKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500.133088507 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.929467415 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Drymaria cordata		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 drymariamide C (NP0332777)

MOL for NP0332777 (drymariamide C)

3D MOL for NP0332777 (drymariamide C)

3D SDF for NP0332777 (drymariamide C)

3D-SDF for NP0332777 (drymariamide C)

PDB for NP0332777 (drymariamide C)

3D PDB for NP0332777 (drymariamide C)

SMILES for NP0332777 (drymariamide C)

INCHI for NP0332777 (drymariamide C)

Structure for NP0332777 (drymariamide C)

3D Structure for NP0332777 (drymariamide C)