NP-MRD: Showing NP-Card for Talarophilone A (NP0331180)

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Record Information

Version

2.0

Created at

2022-11-21 22:54:36 UTC

Updated at

2024-09-03 04:14:50 UTC

NP-MRD ID

NP0331180

Natural Product DOI

https://doi.org/10.57994/0059

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Talarophilone A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311212223542D          

 28 30  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757    1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0704    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3525   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1650   -0.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222   -0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -1.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330    0.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  2  0  0  0  0
  8 23  2  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END


  Mrv1652311212223542D          

 28 30  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757    1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0704    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3525   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1650   -0.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222   -0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -1.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330    0.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  2  0  0  0  0
  8 23  2  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331180

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C1CC2=CC(=O)C(C)(OC(=O)C3=C(C)C=C(O)C=C3O)C(=O)C2=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-6,8-10,14,22-23H,7H2,1-3H3/b5-4+

> <INCHI_KEY>
GQHZLNYGAZJLKZ-SNAWJCMRSA-N

> <FORMULA>
C21H20O7

> <MOLECULAR_WEIGHT>
384.384

> <EXACT_MASS>
384.120902984

$$$$

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  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   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  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.195   0.677   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.185  -1.037   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.175   0.142   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.691  -0.125   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.681   1.055   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.155   2.502   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.198   0.787   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.725  -0.660   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.241  -0.927   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.735  -1.840   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.218  -1.572   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.228  -2.752   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.648   1.589   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   25                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10   11   27                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   13   21                                                  
CONECT   21   20                                                            
CONECT   22   12                                                            
CONECT   23    8                                                            
CONECT   24    7   25   26                                                  
CONECT   25   24    4                                                       
CONECT   26   24   27                                                       
CONECT   27   26    9   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₇

Average Mass

384.3840 Da

Monoisotopic Mass

384.12090 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C\C1CC2=CC(=O)C(C)(OC(=O)C3=C(C)C=C(O)C=C3O)C(=O)C2=CO1

InChI Identifier

InChI=1S/C21H20O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-6,8-10,14,22-23H,7H2,1-3H3/b5-4+

InChI Key

GQHZLNYGAZJLKZ-SNAWJCMRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	r.capon@imb.uq.edu.au	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 Talarophilone A (NP0331180)

MOL for NP0331180 (Talarophilone A)

3D MOL for NP0331180 (Talarophilone A)

3D SDF for NP0331180 (Talarophilone A)

3D-SDF for NP0331180 (Talarophilone A)

PDB for NP0331180 (Talarophilone A)

3D PDB for NP0331180 (Talarophilone A)

SMILES for NP0331180 (Talarophilone A)

INCHI for NP0331180 (Talarophilone A)

Structure for NP0331180 (Talarophilone A)

3D Structure for NP0331180 (Talarophilone A)