NP-MRD: Showing NP-Card for 15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide (NP0031422)

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Record Information

Version

2.0

Created at

2021-06-19 22:30:22 UTC

Updated at

2021-06-29 23:59:59 UTC

NP-MRD ID

NP0031422

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide

Provided By

JEOL Database JEOL Logo

Description

15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide is found in Potamogeton ferrugineus, Potamogeton malaianus and Potamogeton natans L.. 15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide was first documented in 2001 (DellaGreca, M. D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

     RDKit          3D

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  7 31  1  0
  7 32  1  0
  7 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₃

Average Mass

314.4250 Da

Monoisotopic Mass

314.18819 Da

IUPAC Name

(1R,2R,6S,7R)-2-[2-(furan-3-yl)ethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.0^{1,6}]tridecan-10-one

Traditional Name

(1R,2R,6S,7R)-2-[2-(furan-3-yl)ethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.0^{1,6}]tridecan-10-one

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C20H26O3/c1-14-4-7-17-19(2)9-3-10-20(17,18(21)23-13-19)16(14)6-5-15-8-11-22-12-15/h8,11-12,16-17H,1,3-7,9-10,13H2,2H3/t16-,17+,19+,20-/m1/s1

InChI Key

GWSYJSBQYQWLDU-LCLWPZTBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃ at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃ at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃ at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃ at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃ at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃ at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃ at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃ at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃ at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃ at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃ at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃ at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃ at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃ at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃ at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃ at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃ at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃ at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃ at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃ at 37C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Potamogeton ferrugineus	Plant	KNApSAcK
Potamogeton malaianus	Plant	KNApSAcK
Potamogeton natans	JEOL database	DellaGreca, M. D., et al, Phytochemistry 58, 299 (2001)

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

Not Available

External Links

Not Available

References

General References

DellaGreca, M. D., et al. (2001). DellaGreca, M. D., et al, Phytochemistry 58, 299 (2001) . Phytochem..

Showing NP-Card for 15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide (NP0031422)

MOL for NP0031422 (15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide )

3D MOL for NP0031422 (15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide )

3D SDF for NP0031422 (15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide )

3D-SDF for NP0031422 (15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide )

PDB for NP0031422 (15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide )

3D PDB for NP0031422 (15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide )

SMILES for NP0031422 (15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide )

INCHI for NP0031422 (15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide )

Structure for NP0031422 (15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide )

3D Structure for NP0031422 (15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide )