基本情報
- CAS
2632-29-3- 標準SMILES
CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccc(O)cc21- InChIKey
JRVWIILYWSBUMC-PRUVNFMMSA-N- 分子式
- C29H37N3O3
- 平均分子量
- 475.6 g/mol
- 単同位体質量
- 475.28349205
概要
Tubulosine is a member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 and a hydroxy group at the 8' position. It is an isoquinoline alkaloid, a member of isoquinolines, a member of phenols, a secondary amino compound, a tertiary amino compound and a member of beta-carbolines. It derives from a hydride of a tubulosan.
名称と識別子
- 優先名称
- (1R)-1-(((2S,3R,11bS)-3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo(a)quinolizin-2-yl)methyl)-2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-6-ol
- IUPAC
- (1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol
- 現地名
- 10,11-ジメトキシツブロサン-8'-オール
- 英語名
- tubulosine
- 分子式
- C29H37N3O3
- 分子量
- 475.62
名称と別名
Tubulosine2632-29-3Tubulosan-8'-ol, 10,11-dimethoxy-10,11-DimethoxytubulosanolCHEBI:9775112A6Z7SN5NSC-131547DTXSID701100319(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol(1R)-1-(((2S,3R,11BS)-3-ETHYL-1,3,4,6,7,11B-HEXAHYDRO-9,10-DIMETHOXY-2H-BENZO(A)QUINOLIZIN-2-YL)METHYL)-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOL-6-OL(1R)-1-(((2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo(a)quinolizin-2-yl)methyl)-2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-6-ol(1R)-1-[[(2S,3R,11bS)-3-Ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol
名称をさらに表示
ツブロシン10,11-ジメトキシツブロサン-8'-オール10,11-ジメトキシツブロサン-8′-オール(1R)-1-{[(2S,3R,11bS)-3-エチル-9,10-ジメトキシ-1H,2H,3H,4H,6H,7H,11bH-ピリド[2,1-a]イソキノリン-2-イル]メチル}-1H,2H,3H,4H,9H-ピリド[3,4-b]インドール-6-オール
物性
構造計算による物性
- XLogP
- 4.6
- 極性表面積
- 69.8 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 5
- 回転可能結合数
- 5
- 重原子数
- 35
- 形式電荷
- 0
- 複雑度
- 723
物理化学的性質
- 融点
- 282 · 282-283 °C
- 沸点
- 667.8 · 667.8±55.0 °C(Predicted)
- 比重(密度)
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 9.78 · 9.78±0.40(Predicted)
化学と産業
応用分野
説明This alkaloid is a constituent of the bark of Pogonopus tubulosus (DC.) Schumann and is laevorotatory having [α]24D - 65.9° (c 2.0, pyridine). The ultraviolet spectrum in ethanol has an absorption maximum at 281Mu with a shoulder at 225 Mu. Two methoxyl groups, a phenolic hydroxyl group and two imino groups are present, the base yielding a crystalline monoacetyl derivative, m.p. l84-6°C and the diacetyl compound, m.p. l49-l5l°C.
サプライヤー1 社
TargetMol中国（陶术生物）15002134094 · [email protected]
補足説明
定義ChEBI: A member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 and a hydroxy group at the 8' position.
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