NP-MRD: Showing NP-Card for isopimarane derivative (NP0351843)

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Record Information

Version

2.0

Created at

2025-11-11 10:45:29 UTC

Updated at

2025-11-11 12:00:49 UTC

NP-MRD ID

NP0351843

Natural Product DOI

https://doi.org/10.57994/4913

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isopimarane derivative

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05182303572D          

 26 29  0  0  1  0            999 V2000
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6864    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -0.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8877   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381   -0.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494   -1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    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  6  0  0  0
  7  5  1  0  0  0  0
  7  6  1  6  0  0  0
  8  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
  7 17  1  0  0  0  0
  3 18  1  1  0  0  0
  3 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
M  END


  Mrv2104 05182303572D          

 26 29  0  0  1  0            999 V2000
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6864    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -0.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8877   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381   -0.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494   -1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    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  6  0  0  0
  7  5  1  0  0  0  0
  7  6  1  6  0  0  0
  8  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
  7 17  1  0  0  0  0
  3 18  1  1  0  0  0
  3 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351843

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC[C@](C)(CCO)C[C@@]11O[C@H]1C[C@@]1([H])[C@](C)(CCC[C@]21C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-17(9-10-21)8-5-13-18(2)6-4-7-19(3,16(22)23)14(18)11-15-20(13,12-17)24-15/h13-15,21H,4-12H2,1-3H3,(H,22,23)/t13-,14-,15+,17-,18-,19+,20-/m1/s1

> <INCHI_KEY>
BPHBSNUGFPQMNB-HZTYIQCYSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

$$$$

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  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.081  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.541  -1.897   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -1.897   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.281   1.760   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.281  -0.220   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.166   0.307   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.346  -0.683   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       8.621   0.770   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.124  -2.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.838  -1.090   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.018  -0.100   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.106  -2.607   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   26                                             
CONECT    3    2    4   18   19                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    7                                                       
CONECT    7    5    6    8   17                                             
CONECT    8    7    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   17                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   12    7                                                       
CONECT   18    3                                                            
CONECT   19    3   20   21   24                                             
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    2                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₄

Average Mass

336.4720 Da

Monoisotopic Mass

336.23006 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12CC[C@](C)(CCO)C[C@@]11O[C@H]1C[C@@]1([H])[C@](C)(CCC[C@]21C)C(O)=O

InChI Identifier

InChI=1S/C20H32O4/c1-17(9-10-21)8-5-13-18(2)6-4-7-19(3,16(22)23)14(18)11-15-20(13,12-17)24-15/h13-15,21H,4-12H2,1-3H3,(H,22,23)/t13-,14-,15+,17-,18-,19+,20-/m1/s1

InChI Key

BPHBSNUGFPQMNB-HZTYIQCYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2025-11-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2025-11-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C5D5N, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2025-11-11	View Spectrum
DQFCOSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2025-11-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C5D5N, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2025-11-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2025-11-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2025-11-11	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2025-11-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2025-11-11	View Spectrum
DQFCOSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2025-11-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	u3224002@iwate-u.ac.jp	The United Graduate School of Agricultural Sciences, Iwate University	ryuhi kanehara	2025-11-11	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Collodiscula		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 isopimarane derivative (NP0351843)

MOL for NP0351843 (isopimarane derivative)

3D MOL for NP0351843 (isopimarane derivative)

3D SDF for NP0351843 (isopimarane derivative)

3D-SDF for NP0351843 (isopimarane derivative)

PDB for NP0351843 (isopimarane derivative)

3D PDB for NP0351843 (isopimarane derivative)

SMILES for NP0351843 (isopimarane derivative)

INCHI for NP0351843 (isopimarane derivative)

Structure for NP0351843 (isopimarane derivative)

3D Structure for NP0351843 (isopimarane derivative)