NP-MRD: Showing NP-Card for BA derivative 3b (NP0351656)

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Record Information

Version

2.0

Created at

2025-10-11 07:49:21 UTC

Updated at

2025-11-04 03:35:21 UTC

NP-MRD ID

NP0351656

Natural Product DOI

https://doi.org/10.57994/4724

Secondary Accession Numbers

None

Natural Product Identification

Common Name

BA derivative 3b

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04172301012D          

 48 53  0  0  1  0            999 V2000
    4.4157    1.1833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.4627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
  2 48  1  0  0  0  0
M  CHG  2  36   1  37  -1
M  END


  Mrv2104 04172301012D          

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    4.4157    1.1833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.4627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6125   -0.2580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0358   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607   -0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -0.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7573   -0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764   -0.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.4752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4374   -0.2454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    1.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
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 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
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M  CHG  2  36   1  37  -1
M  END
> <DATABASE_ID>
NP0351656

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)C4=CC=CC(=C4)[N+]([O-])=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C37H51NO6/c1-22(2)25-13-18-37(32(40)41)20-19-35(6)26(30(25)37)11-12-28-34(5)16-15-29(33(3,4)27(34)14-17-36(28,35)7)44-31(39)23-9-8-10-24(21-23)38(42)43/h8-10,21,25-30H,1,11-20H2,2-7H3,(H,40,41)/t25-,26+,27-,28+,29-,30+,34-,35+,36+,37-/m0/s1

> <INCHI_KEY>
LPPBZPJFGDWDTH-DWKDZXJCSA-N

> <FORMULA>
C37H51NO6

> <MOLECULAR_WEIGHT>
605.816

> <EXACT_MASS>
605.371638366

$$$$

HEADER    PROTEIN                                 17-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-23         0                                  
HETATM    1  H   UNK     0       8.243   2.209   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       7.493   0.864   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.743  -0.482   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.534  -1.803   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.073  -1.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.823  -0.435   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.747  -1.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.142  -3.083   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      12.276  -1.482   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.033   0.887   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       8.283  -0.458   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      10.046   2.047   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.703   3.548   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.831   4.596   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.231   4.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.462   1.442   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.324  -0.092   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.994  -1.827   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.204  -0.505   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.066  -2.039   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.454  -1.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.914  -1.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.124  -0.552   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       0.584  -0.575   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.875  -2.088   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.855  -1.124   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.206   0.747   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.746   0.723   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.536   2.045   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.076   2.022   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.826   0.676   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.365   0.653   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.156   1.975   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.406   3.320   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -7.196   4.642   0.000  0.00  0.00           N+1
HETATM   37  O   UNK     0      -8.736   4.618   0.000  0.00  0.00           O-1
HETATM   38  O   UNK     0      -6.447   5.987   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.866   3.343   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.787   3.390   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.543   2.092   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.083   2.115   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.874   0.793   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.623   2.139   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.413   0.817   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0       5.953   0.840   0.000  0.00  0.00           H+0
HETATM   47  C   UNK     0       5.163   2.162   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.703   2.185   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10   48                                             
CONECT    3    2    4   18   19                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   17                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6    2   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17                                                       
CONECT   17   16    6                                                       
CONECT   18    3                                                            
CONECT   19    3   20   21   45                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   43                                             
CONECT   24   23                                                            
CONECT   25   23   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   40                                                  
CONECT   31   30   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   31                                                       
CONECT   40   30                                                            
CONECT   41   28   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   23   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   19   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47    2                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₁NO₆

Average Mass

605.8160 Da

Monoisotopic Mass

605.37164 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)C4=CC=CC(=C4)[N+]([O-])=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O)C(C)=C

InChI Identifier

InChI=1S/C37H51NO6/c1-22(2)25-13-18-37(32(40)41)20-19-35(6)26(30(25)37)11-12-28-34(5)16-15-29(33(3,4)27(34)14-17-36(28,35)7)44-31(39)23-9-8-10-24(21-23)38(42)43/h8-10,21,25-30H,1,11-20H2,2-7H3,(H,40,41)/t25-,26+,27-,28+,29-,30+,34-,35+,36+,37-/m0/s1

InChI Key

LPPBZPJFGDWDTH-DWKDZXJCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl3, experimental)	jinchenghua@ybu.edu.cn	Yanbian University	Cheng-Hua Jin	2025-10-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	jinchenghua@ybu.edu.cn	Yanbian University	Cheng-Hua Jin	2025-10-11	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 BA derivative 3b (NP0351656)

MOL for NP0351656 (BA derivative 3b)

3D MOL for NP0351656 (BA derivative 3b)

3D SDF for NP0351656 (BA derivative 3b)

3D-SDF for NP0351656 (BA derivative 3b)

PDB for NP0351656 (BA derivative 3b)

3D PDB for NP0351656 (BA derivative 3b)

SMILES for NP0351656 (BA derivative 3b)

INCHI for NP0351656 (BA derivative 3b)

Structure for NP0351656 (BA derivative 3b)

3D Structure for NP0351656 (BA derivative 3b)