NP-MRD: Showing NP-Card for brasilane derivative monoacetate (NP0351847)

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Record Information

Version

2.0

Created at

2025-11-11 10:48:04 UTC

Updated at

2025-11-11 12:00:49 UTC

NP-MRD ID

NP0351847

Natural Product DOI

https://doi.org/10.57994/4917

Secondary Accession Numbers

None

Natural Product Identification

Common Name

brasilane derivative monoacetate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05182304002D          

 23 25  0  0  1  0            999 V2000
    5.0913   -0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -0.5521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5973   -1.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609    0.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760   -0.3531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7684   -1.1515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637   -0.9321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2086   -1.4465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -1.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -2.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   -1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807   -0.5725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3823   -0.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.2228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5894    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    1.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    2.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734    0.9960    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  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  2  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0351847

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O4/c1-11(18)20-10-16(5)17(21-16)9-14(2,3)8-13-12(17)6-7-15(13,4)19/h12-13,19H,6-10H2,1-5H3/t12-,13+,15+,16+,17+/m0/s1

> <INCHI_KEY>
WKVRRJHQVLTKOV-IHWGESPNSA-N

> <FORMULA>
C17H28O4

> <MOLECULAR_WEIGHT>
296.407

> <EXACT_MASS>
296.198759382

$$$$

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       9.504  -0.621   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.019  -1.031   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.582  -2.464   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.767   0.489   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.244   0.718   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.555  -0.659   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       5.168  -2.149   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       6.652  -1.740   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       7.856  -2.700   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       6.265  -3.230   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.780  -3.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.441  -5.031   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.525  -4.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.683  -2.559   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.071  -1.069   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.580  -0.681   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.661   0.416   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.833   1.415   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.555   2.929   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.727   3.928   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.449   5.442   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.178   3.412   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.124   1.859   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    8                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   15                                             
CONECT    7    6                                                            
CONECT    8    6    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14    6   16   17                                             
CONECT   16   15   17                                                       
CONECT   17   15   16   18   23                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₈O₄

Average Mass

296.4070 Da

Monoisotopic Mass

296.19876 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12CC[C@@](C)(O)[C@]1([H])CC(C)(C)C[C@@]21O[C@]1(C)COC(C)=O

InChI Identifier

InChI=1S/C17H28O4/c1-11(18)20-10-16(5)17(21-16)9-14(2,3)8-13-12(17)6-7-15(13,4)19/h12-13,19H,6-10H2,1-5H3/t12-,13+,15+,16+,17+/m0/s1

InChI Key

WKVRRJHQVLTKOV-IHWGESPNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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	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, 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, 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

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 brasilane derivative monoacetate (NP0351847)

MOL for NP0351847 (brasilane derivative monoacetate)

3D MOL for NP0351847 (brasilane derivative monoacetate)

3D SDF for NP0351847 (brasilane derivative monoacetate)

3D-SDF for NP0351847 (brasilane derivative monoacetate)

PDB for NP0351847 (brasilane derivative monoacetate)

3D PDB for NP0351847 (brasilane derivative monoacetate)

SMILES for NP0351847 (brasilane derivative monoacetate)

INCHI for NP0351847 (brasilane derivative monoacetate)

Structure for NP0351847 (brasilane derivative monoacetate)

3D Structure for NP0351847 (brasilane derivative monoacetate)