11beta,13-Dihydrolactucin
基本情報
- CAS
83117-63-9- 標準SMILES
CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C1- InChIKey
ZHZZKRDEPZMPLJ-WLVQVHLUSA-N- 分子式
- C15H18O5
- 平均分子量
- 278.3 g/mol
- 単同位体質量
- 278.11542367
概要
11beta,13-dihydrolactucin is a sesquiterpene lactone obtained by formal hydrogenation across the 11,13-double bond of lactucin. Found in chicory. It has a role as a plant metabolite. It is a primary alcohol, a secondary alcohol, a cyclic terpene ketone, a sesquiterpene lactone, an azulenofuran and an enone. It is functionally related to a lactucin.
名称と識別子
- 優先名称
- 11beta,13-Dihydrolactucin
- IUPAC
- (3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
- 英語名
- 11beta,13-Dihydrolactucin
- 分子式
- C15H18O5
- 分子量
- 278.3
名称と別名
11beta,13-Dihydrolactucin83117-63-9(3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dioneCHEBI:90267DTXSID701019932(3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno(4,5-b)furan-2,7-dioneRefChem:78039DTXCID40147779111,13-dihydrolactucin11|A,13-Dihydrolactucin11I(2),13-dihydrolactucinorb1992446
名称をさらに表示
11β,13-Dihydrolactucin11β,13-Dihydrolactucin(3S,3aR,4S,9aS,9bR)-3,3a,4,5,9a,9b-Hexahydro-4-hydroxy-9-(hydroxymethyl)-3,6-dimethylazuleno[4,5-b]furan-2,7-dioneAzuleno[4,5-b]furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-, (3S,3aR,4S,9aS,9bR)-
SCHEMBL14215974FS-8500CS-0227128NS00094052T124142Q27105128
物性
構造計算による物性
- XLogP
- -0.6
- 極性表面積
- 83.8 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 5
- 回転可能結合数
- 1
- 重原子数
- 20
- 形式電荷
- 0
- 複雑度
- 544
物理化学的性質
- 融点
- 91 °C · 91 °C(Solv: methanol (67-56-1))
- 沸点
- 548 · 548.0±50.0 °C(Predicted)
- 比重(密度)
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 13.68 · 13.68±0.70(Predicted)
- LogP
- 0.38 · 0.380 (est)
関連反応
0 件
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化合物ノート
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