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14,15-Didehydro-hellebrigenin.

Yu T, Tian HY, Yuan XF, Hu SZ, Jiang RW - Acta Crystallogr Sect E Struct Rep Online (2012)

Bottom Line: There is an O-H⋯O hydrogen bond in the mol-ecule involving the hy-droxy groups.In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into chains propagating along [010].The chains are linked by C-H⋯O contacts into a three-dimensional network.

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Affiliation: Guangdong Province Key Laboratory of Pharmacodynamic Constituents of Traditional Chinese Medicine and New Drugs Research, Institute of Traditional Chinese Medicine and Natural Products, Jinan University, Guangzhou 510632, People's Republic of China.

ABSTRACT
The title compound, C(24)H(30)O(5), is the didehydro product of the steroid hellebrigenin (systematic name: 3β,5,14-trihy-droxy-19-oxo-5β-bufa-20,22-dienolide). It consists of three cyclo-hexane rings (A, B and C), a five-membered ring (D) and a six-membered lactone ring (E). The stereochemistry of the ring junctions are A/B cis, B/C trans and C/D cis. Cyclo-hexane rings A, B and C have normal chair conformations. The five-membered ring D with the C=C bond adopts an envelope conformation. Lactone ring E is essentially planar with a mean derivation of 0.006 (4) Å and is β-oriented at the C atom of ring D to which it is attached. There is an O-H⋯O hydrogen bond in the mol-ecule involving the hy-droxy groups. In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into chains propagating along [010]. The chains are linked by C-H⋯O contacts into a three-dimensional network.

No MeSH data available.


Related in: MedlinePlus

A view along the b axis of the crystal packing of the title compound, showing the intermolecular O—H···O hydrogen bonds and C—H···O short contacts (dashed lines; only selected H-atoms highlighting the hydrogen bondings and short contacts are shown; see Table 1 for details).
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Fap2: A view along the b axis of the crystal packing of the title compound, showing the intermolecular O—H···O hydrogen bonds and C—H···O short contacts (dashed lines; only selected H-atoms highlighting the hydrogen bondings and short contacts are shown; see Table 1 for details).


14,15-Didehydro-hellebrigenin.

Yu T, Tian HY, Yuan XF, Hu SZ, Jiang RW - Acta Crystallogr Sect E Struct Rep Online (2012)

A view along the b axis of the crystal packing of the title compound, showing the intermolecular O—H···O hydrogen bonds and C—H···O short contacts (dashed lines; only selected H-atoms highlighting the hydrogen bondings and short contacts are shown; see Table 1 for details).
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3379221&req=5

Fap2: A view along the b axis of the crystal packing of the title compound, showing the intermolecular O—H···O hydrogen bonds and C—H···O short contacts (dashed lines; only selected H-atoms highlighting the hydrogen bondings and short contacts are shown; see Table 1 for details).
Bottom Line: There is an O-H⋯O hydrogen bond in the mol-ecule involving the hy-droxy groups.In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into chains propagating along [010].The chains are linked by C-H⋯O contacts into a three-dimensional network.

View Article: PubMed Central - HTML - PubMed

Affiliation: Guangdong Province Key Laboratory of Pharmacodynamic Constituents of Traditional Chinese Medicine and New Drugs Research, Institute of Traditional Chinese Medicine and Natural Products, Jinan University, Guangzhou 510632, People's Republic of China.

ABSTRACT
The title compound, C(24)H(30)O(5), is the didehydro product of the steroid hellebrigenin (systematic name: 3β,5,14-trihy-droxy-19-oxo-5β-bufa-20,22-dienolide). It consists of three cyclo-hexane rings (A, B and C), a five-membered ring (D) and a six-membered lactone ring (E). The stereochemistry of the ring junctions are A/B cis, B/C trans and C/D cis. Cyclo-hexane rings A, B and C have normal chair conformations. The five-membered ring D with the C=C bond adopts an envelope conformation. Lactone ring E is essentially planar with a mean derivation of 0.006 (4) Å and is β-oriented at the C atom of ring D to which it is attached. There is an O-H⋯O hydrogen bond in the mol-ecule involving the hy-droxy groups. In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into chains propagating along [010]. The chains are linked by C-H⋯O contacts into a three-dimensional network.

No MeSH data available.


Related in: MedlinePlus