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Showing NP-Card for guaiane derivative (11R-epoxide) (NP0352035)

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Record Information
Version2.0
Created at2025-12-17 19:29:36 UTC
Updated at2025-12-17 20:00:55 UTC
NP-MRD IDNP0352035
Natural Product DOIhttps://doi.org/10.57994/5108
Secondary Accession NumbersNone
Natural Product Identification
Common Nameguaiane derivative (11R-epoxide)
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0352035 (guaiane derivative (11R-epoxide))


  Mrv2104 01152316472D          

 20 22  0  0  1  0            999 V2000
   -0.5033    0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -0.0336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7333   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -1.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -1.1136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3890   -1.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -0.2886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3890    0.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    0.0422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5000    0.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2245    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    1.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    1.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -0.0502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -1.6280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3829   -2.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -2.2613    0.0000 C   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
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  6  0  0  0
 10 15  1  1  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
M  END
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3D MOL for NP0352035 (guaiane derivative (11R-epoxide))

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3D SDF for NP0352035 (guaiane derivative (11R-epoxide))

  Mrv2104 01152316472D          

 20 22  0  0  1  0            999 V2000
   -0.5033    0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -0.0336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7333   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -1.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -1.1136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3890   -1.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -0.2886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3890    0.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    0.0422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5000    0.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2245    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    1.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    1.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -0.0502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -1.6280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3829   -2.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -2.2613    0.0000 C   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
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  6  0  0  0
 10 15  1  1  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0352035

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@]([H])(CC[C@@](C)(O)[C@]1(O)CC[C@@H]2C)[C@]1(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O3/c1-10-4-7-15(17)12(10)8-11(13(2)9-18-13)5-6-14(15,3)16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,13-,14+,15-/m0/s1

> <INCHI_KEY>
XOKISHJKGUJYJG-HGPDSQILSA-N

> <FORMULA>
C15H26O3

> <MOLECULAR_WEIGHT>
254.37

> <EXACT_MASS>
254.188194697

$$$$

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3D-SDF for NP0352035 (guaiane derivative (11R-epoxide))
Download
PDB for NP0352035 (guaiane derivative (11R-epoxide))
HEADER    PROTEIN                                 15-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JAN-23         0                                  
HETATM    1  C   UNK     0      -0.939   1.402   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.464  -0.063   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.369  -1.309   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.464  -2.555   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.001  -2.079   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.726  -3.594   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.001  -0.539   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       0.726   0.977   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       2.205   0.421   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.706   0.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.667   1.283   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.019   0.546   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.648   2.437   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.157   2.743   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0       5.237  -0.094   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       4.375  -1.309   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.706  -2.696   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.205  -3.039   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.581  -4.532   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.218  -4.221   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   18                                             
CONECT    6    5                                                            
CONECT    7    5    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   15   16                                             
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   11                                                       
CONECT   15   10                                                            
CONECT   16   10   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    5   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

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3D PDB for NP0352035 (guaiane derivative (11R-epoxide))
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SMILES for NP0352035 (guaiane derivative (11R-epoxide))
[H][C@@]12C[C@@]([H])(CC[C@@](C)(O)[C@]1(O)CC[C@@H]2C)[C@]1(C)CO1
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INCHI for NP0352035 (guaiane derivative (11R-epoxide))
InChI=1S/C15H26O3/c1-10-4-7-15(17)12(10)8-11(13(2)9-18-13)5-6-14(15,3)16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,13-,14+,15-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H26O3
Average Mass254.3700 Da
Monoisotopic Mass254.18819 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@@]([H])(CC[C@@](C)(O)[C@]1(O)CC[C@@H]2C)[C@]1(C)CO1
InChI Identifier
InChI=1S/C15H26O3/c1-10-4-7-15(17)12(10)8-11(13(2)9-18-13)5-6-14(15,3)16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,13-,14+,15-/m0/s1
InChI KeyXOKISHJKGUJYJG-HGPDSQILSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)u3224002@iwate-u.ac.jpThe United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-12-17View 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 kanehara2025-12-17View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)u3224002@iwate-u.ac.jpThe United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-12-17View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)u3224002@iwate-u.ac.jpThe United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-12-17View 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 kanehara2025-12-17View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)u3224002@iwate-u.ac.jpThe United Graduate School of Agricultural Sciences, Iwate Universityryuhi kanehara2025-12-17View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Collodiscula 
      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