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Crystal structure of N-de-acetyl-lappa-coni-tine.

ABSTRACT: The title compound, C30H42N2O7 [systematic name: (1S,4S,5S,7S,8S,9S,10S,11S,13R,14S,16S,17R)-20-ethyl-4,8,9-trihy-droxy-1,14,16-tri-meth-oxy-aconitan-4-yl 2-amino-benzoate], isolated from roots of Aconitum sinomontanum Nakai, is a typical aconitane-type C19-diterpenoid alkaloid, which crystallizes with two independent mol-ecules in the asymmetric unit. The conformations of the two independent mol-ecules are closely similar. Each mol-ecule comprises four six-membered rings (A, B, D and E) including one six-membered N-containing heterocyclic ring (E), and two five-membered rings (C and F). Rings A, B and E adopt chair conformations, while ring D displays a boat conformation. Five-membered rings C and F exhibit envelope conformations. IntramolecularN-H?O hydrogen bonds between the amino group and carbonyl O atom help to stabilize molecular structure. In the crystal, O-H?O hydrogen bonds link the mol-ecules into zigzag chains propagating in [010].

SUBMITTER: Shi XW

PROVIDER: S-EPMC4571405 | biostudies-literature | 2015 Aug

REPOSITORIES: biostudies-literature

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Crystal structure of N-de-acetyl-lappa-coni-tine.

Shi Xin-Wei XW Lu Qiang-Qiang QQ Zhou Jun-Hui JH Cui Xin-Ai XA

Acta crystallographica. Section E, Crystallographic communications 20150715 Pt 8

The title compound, C30H42N2O7 [systematic name: (1S,4S,5S,7S,8S,9S,10S,11S,13R,14S,16S,17R)-20-ethyl-4,8,9-trihy-droxy-1,14,16-tri-meth-oxy-aconitan-4-yl 2-amino-benzoate], isolated from roots of Aconitum sinomontanum Nakai, is a typical aconitane-type C19-diterpenoid alkaloid, which crystallizes with two independent mol-ecules in the asymmetric unit. The conformations of the two independent mol-ecules are closely similar. Each mol-ecule comprises four six-membered rings (A, B, D and E) includi ...[more]

PMID: 26396805

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