基本情報
- CAS
132943-52-3- 標準SMILES
CCc1c(C(=O)OC)c(C=O)c2n(c1=O)CCc1c-2[nH]c2cccc(OC)c12- InChIKey
REAILSCOPNKOKV-UHFFFAOYSA-N- 分子式
- C21H20N2O5
- 平均分子量
- 380.4 g/mol
- 単同位体質量
- 380.13722174
概要
Mitragynaline has been reported in Mitragyna speciosa with data available.
名称と識別子
- 優先名称
- Mitragynaline
- IUPAC
- methyl 3-ethyl-1-formyl-8-methoxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizine-2-carboxylate
名称と別名
MitragynalineDTXSID90348382132943-52-3methyl 3-ethyl-1-formyl-8-methoxy-4-oxo-4,6,7,12-tetrahydroindolo[2,3-a]quinolizine-2-carboxylate3-ethyl-1-formyl-8-methoxy-4-oxo-4,6,7,12-tetrahydro-indolo[2,3-alpha]quinolizine-2-carboxylic acid methyl esterindolo[2,3-a]quinolizine-2-carboxylic acid, 3-ethyl-1-formyl-4,6,7,12-tetrahydro-8-methoxy-4-oxo-, methyl estermethyl 3-ethyl-1-formyl-8-methoxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizine-2-carboxylate3-ethyl-1-formyl-8-methoxy-4-oxo-4,6,7,12-tetrahydro-indolo(2,3-alpha)quinolizine-2-carboxylic acid methyl esterindolo(2,3-a)quinolizine-2-carboxylic acid, 3-ethyl-1-formyl-4,6,7,12-tetrahydro-8-methoxy-4-oxo-, methyl estermethyl 3-ethyl-1-formyl-8-methoxy-4-oxo-4,6,7,12-tetrahydroindolo(2,3-a)quinolizine-2-carboxylatemethyl 3-ethyl-1-formyl-8-methoxy-4-oxo-7,12-dihydro-6H-indolo(2,3-a)quinolizine-2-carboxylateRefChem:159114
名称をさらに表示
DTXCID20299454InChI=1/C21H20N2O5/c1-4-11-16(21(26)28-3)13(10-24)19-18-12(8-9-23(19)20(11)25)17-14(22-18)6-5-7-15(17)27-2/h5-7,10,22H,4,8-9H2,1-3HSCHEMBL31674450
物性
構造計算による物性
- XLogP
- 1.8
- 極性表面積
- 88.7 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 5
- 重原子数
- 28
- 形式電荷
- 0
- 複雑度
- 771
関連反応
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