NP-MRD: Showing NP-Card for Antroxazole A (NP0331176)

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Record Information

Version

2.0

Created at

2022-11-21 22:41:07 UTC

Updated at

2024-09-03 04:14:49 UTC

NP-MRD ID

NP0331176

Natural Product DOI

https://doi.org/10.57994/0053

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antroxazole A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311212223412D          

 35 41  0  0  1  0            999 V2000
    6.2395    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    1.7742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7517    1.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3689    1.2587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5729    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1855    0.3510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9451   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3835   -0.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3873   -0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7350    0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8750    1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1800    1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3031    2.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4259    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    0.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1754    0.1804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400    0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972   -0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110    1.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    1.2668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4876    1.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    1.2305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0380    0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072    0.2923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5862    0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660   -0.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    1.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354    2.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  2 17  1  0  0  0  0
 17 21  1  0  0  0  0
 22 21  1  6  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 20  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END


  Mrv1652311212223412D          

 35 41  0  0  1  0            999 V2000
    6.2395    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    1.7742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7517    1.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3689    1.2587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5729    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1855    0.3510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9451   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3835   -0.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3873   -0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7350    0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8750    1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1800    1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3031    2.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4259    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    0.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1754    0.1804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400    0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972   -0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110    1.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    1.2668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4876    1.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    1.2305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0380    0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072    0.2923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5862    0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660   -0.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    1.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354    2.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  2 17  1  0  0  0  0
 17 21  1  0  0  0  0
 22 21  1  6  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 20  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331176

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C=CC(=O)[C@]2(C)O[C@]34CC[C@]12CC3=N[C@@]1(C[C@]23CC[C@@]1(O)O[C@@]2(C)C(=O)C=CC3(C)C)O4

> <INCHI_IDENTIFIER>
InChI=1S/C28H35NO6/c1-20(2)9-7-18(30)22(5)24(20)11-13-26(33-22)17(15-24)29-27(35-26)16-25-12-14-28(27,32)34-23(25,6)19(31)8-10-21(25,3)4/h7-10,32H,11-16H2,1-6H3/t22-,23-,24-,25-,26-,27-,28+/m0/s1

> <INCHI_KEY>
LZBWKGIXSZTKJL-NHUCAYLPSA-N

> <FORMULA>
C28H35NO6

> <MOLECULAR_WEIGHT>
481.589

> <EXACT_MASS>
481.246437851

$$$$

HEADER    PROTEIN                                 21-NOV-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-NOV-22         0                                  
HETATM    1  O   UNK     0      11.647   4.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.747   3.312   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.470   3.635   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      15.622   2.350   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.136   1.945   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.280   0.655   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.698  -0.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.649  -1.234   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.523  -1.406   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.172   0.366   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.433   1.928   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.136   2.842   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.366   4.365   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.995   1.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.862   2.595   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.540   0.257   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.459   1.598   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      11.527   0.337   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       9.968   0.646   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.581  -0.403   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.407   2.769   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.853   2.365   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.377   3.267   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.937   2.297   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.671   1.420   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.107   0.546   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.561   0.702   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.405   2.091   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.723  -0.286   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.741  -1.442   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.770  -1.496   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.332   0.449   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.260   2.015   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.473   3.015   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.293   4.544   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15   17                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6   12                                             
CONECT    5    4                                                            
CONECT    6    4    7   14   16                                             
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    4   13                                                  
CONECT   13   12                                                            
CONECT   14    6   15                                                       
CONECT   15   14    2                                                       
CONECT   16    6   17                                                       
CONECT   17   16   18    2   21                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   26                                                       
CONECT   21   17   22                                                       
CONECT   22   21   19   23   28                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26   34                                             
CONECT   25   24                                                            
CONECT   26   24   20   27   29                                             
CONECT   27   26   28                                                       
CONECT   28   27   22                                                       
CONECT   29   26   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   24   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₅NO₆

Average Mass

481.5890 Da

Monoisotopic Mass

481.24644 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)C=CC(=O)[C@]2(C)O[C@]34CC[C@]12CC3=N[C@@]1(C[C@]23CC[C@@]1(O)O[C@@]2(C)C(=O)C=CC3(C)C)O4

InChI Identifier

InChI=1S/C28H35NO6/c1-20(2)9-7-18(30)22(5)24(20)11-13-26(33-22)17(15-24)29-27(35-26)16-25-12-14-28(27,32)34-23(25,6)19(31)8-10-21(25,3)4/h7-10,32H,11-16H2,1-6H3/t22-,23-,24-,25-,26-,27-,28+/m0/s1

InChI Key

LZBWKGIXSZTKJL-NHUCAYLPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	tfeng@mail.scuec.edu.cn	Not Available	Not Available	2022-11-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	tfeng@mail.scuec.edu.cn	Not Available	Not Available	2022-11-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	tfeng@mail.scuec.edu.cn	Not Available	Not Available	2022-11-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	tfeng@mail.scuec.edu.cn	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	tfeng@mail.scuec.edu.cn	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	tfeng@mail.scuec.edu.cn	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	tfeng@mail.scuec.edu.cn	Not Available	Not Available	2022-11-21	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	tfeng@mail.scuec.edu.cn	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	tfeng@mail.scuec.edu.cn	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	tfeng@mail.scuec.edu.cn	Not Available	Not Available	2022-11-21	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 Antroxazole A (NP0331176)

MOL for NP0331176 (Antroxazole A)

3D MOL for NP0331176 (Antroxazole A)

3D SDF for NP0331176 (Antroxazole A)

3D-SDF for NP0331176 (Antroxazole A)

PDB for NP0331176 (Antroxazole A)

3D PDB for NP0331176 (Antroxazole A)

SMILES for NP0331176 (Antroxazole A)

INCHI for NP0331176 (Antroxazole A)

Structure for NP0331176 (Antroxazole A)

3D Structure for NP0331176 (Antroxazole A)