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Showing NP-Card for drimane derivative (NP0351846)

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Record Information
Version2.0
Created at2025-11-11 10:47:29 UTC
Updated at2025-11-11 12:00:49 UTC
NP-MRD IDNP0351846
Natural Product DOIhttps://doi.org/10.57994/4916
Secondary Accession NumbersNone
Natural Product Identification
Common Namedrimane derivative
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0351846 (drimane derivative)


  Mrv2104 05182303592D          

 19 21  0  0  1  0            999 V2000
    1.9671    2.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    2.2898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5554    2.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578    1.4903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3542    0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    1.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5601    0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    0.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    1.8428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5970    1.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    2.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9402    2.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
  6 19  2  0  0  0  0
M  END
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3D MOL for NP0351846 (drimane derivative)

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3D SDF for NP0351846 (drimane derivative)

  Mrv2104 05182303592D          

 19 21  0  0  1  0            999 V2000
    1.9671    2.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    2.2898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5554    2.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974    3.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    1.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578    1.4903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3542    0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    1.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5601    0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    0.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    1.8428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5970    1.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    2.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9402    2.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
  6 19  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351846

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@]3(CO3)[C@H](CO)[C@@]1(C)CCC(=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O3/c1-13(2)10-4-7-15(9-18-15)11(8-16)14(10,3)6-5-12(13)17/h10-11,16H,4-9H2,1-3H3/t10-,11+,14-,15-/m0/s1

> <INCHI_KEY>
TUJCSMCYRCGTNG-JLUCKKNBSA-N

> <FORMULA>
C15H24O3

> <MOLECULAR_WEIGHT>
252.354

> <EXACT_MASS>
252.172544633

$$$$

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3D-SDF for NP0351846 (drimane derivative)
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PDB for NP0351846 (drimane derivative)
HEADER    PROTEIN                                 18-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAY-23         0                                  
HETATM    1  H   UNK     0       3.672   3.857   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.154   4.274   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.637   4.692   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.969   6.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.887   5.591   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.739   3.616   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.359   2.124   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.877   1.707   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.774   2.782   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.395   1.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.292   2.365   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.912   0.872   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.430   0.455   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.190   3.440   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.114   2.337   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.697   3.820   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.569   4.932   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.052   5.350   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.222   4.033   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9   18                                             
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16   17                                             
CONECT   15   14   16                                                       
CONECT   16   15   14                                                       
CONECT   17   14   18                                                       
CONECT   18   17    2                                                       
CONECT   19    6                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

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3D PDB for NP0351846 (drimane derivative)
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SMILES for NP0351846 (drimane derivative)
[H][C@@]12CC[C@]3(CO3)[C@H](CO)[C@@]1(C)CCC(=O)C2(C)C
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INCHI for NP0351846 (drimane derivative)
InChI=1S/C15H24O3/c1-13(2)10-4-7-15(9-18-15)11(8-16)14(10,3)6-5-12(13)17/h10-11,16H,4-9H2,1-3H3/t10-,11+,14-,15-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H24O3
Average Mass252.3540 Da
Monoisotopic Mass252.17254 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@@]12CC[C@]3(CO3)[C@H](CO)[C@@]1(C)CCC(=O)C2(C)C
InChI Identifier
InChI=1S/C15H24O3/c1-13(2)10-4-7-15(9-18-15)11(8-16)14(10,3)6-5-12(13)17/h10-11,16H,4-9H2,1-3H3/t10-,11+,14-,15-/m0/s1
InChI KeyTUJCSMCYRCGTNG-JLUCKKNBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)u3224002@iwate-u.ac.jpThe United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-11-11View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)u3224002@iwate-u.ac.jpThe United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-11-11View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)u3224002@iwate-u.ac.jpThe United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-11-11View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)u3224002@iwate-u.ac.jpThe United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-11-11View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)u3224002@iwate-u.ac.jpThe United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-11-11View Spectrum
DQFCOSY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)u3224002@iwate-u.ac.jpThe United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-11-11View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Daedaleopsis  tricolor
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
External LinksNot Available
References
General References