基本情報
- CAS
105256-12-0- 標準SMILES
COc1cc(C[C@H]2CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@H]2CO)ccc1O- InChIKey
CRMXIJILTLLGMR-VFCRVFHLSA-N- 分子式
- C21H26O7
- 平均分子量
- 390.4 g/mol
- 単同位体質量
- 390.16785316
概要
(+)-5'-methoxylariciresinol is a lignan that is (+)-lariciresinol substituted by a methoxy group at position 5'. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of oxolanes, a member of phenols and a dimethoxybenzene. It is functionally related to a (+)-lariciresinol.
名称と識別子
- 優先名称
- 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol
- IUPAC
- 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol
- 現地名
- 5-メトキシラリシレシノール
- 英語名
- 5'-Methoxylariciresinol
- 分子式
- C21H26O7
- 分子量
- 390.43
名称と別名
5'-Methoxylariciresinol105256-12-0(+)-5'-methoxylariciresinol4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol5/'-Methoxylariciresinol3-Furanmethanol,tetrahydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-,(2R,3S,4S)-rel-(+-)-5'-Methoxylariciresinol4-[(2s,3r,4r)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2,6-dimethoxyphenolCHEBI:67651DTXSID20909400MFCD28100588F92793
名称をさらに表示
5-メトキシラリシレシノール-Methoxylariciresinol)-Tetrahydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-furanmethanol3-Furanmethanol, tetrahydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-, (2α,3β,4β)-3-Furanmethanol, tetrahydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-, (2R,3S,4S)-rel-(2alpha,3beta,4beta)-(±)-Tetrahydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-furanmethanol
物性
構造計算による物性
- XLogP
- 2.4
- 極性表面積
- 97.6 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 7
- 回転可能結合数
- 7
- 重原子数
- 28
- 形式電荷
- 0
- 複雑度
- 462
物理化学的性質
- 沸点
- 587.5 · 587.5±50.0 °C(Predicted)
- 比重(密度)
- 1.26 · 1.260±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 9.92 · 9.92±0.40(Predicted)
化学と産業
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