基本情報
- CAS
63661-74-5- 標準SMILES
COC(=O)C1=CO[C@@H](C)C2=CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12- InChIKey
BXTHVTLKWJZGAA-ODYMNIRHSA-N- 分子式
- C21H22N2O3
- 平均分子量
- 350.4 g/mol
- 単同位体質量
- 350.16304257
概要
Cathenamine is a yohimban alkaloid with formula C21H22N2O3, produced by Catharanthus roseus and Rauvolfia serpentina plant species. It has a role as a plant metabolite. It is a methyl ester, a yohimban alkaloid and an organic heteropentacyclic compound.
名称と識別子
- 優先名称
- Oxayohimban-16-carboxylic acid, 16,17,20,21-tetradehydro-19-methyl-, methyl ester, (19alpha)-
- IUPAC
- methyl (1S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,14,18-hexaene-19-carboxylate
名称と別名
Cathenamine63661-74-5DTXSID60332076methyl (1S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,14,18-hexaene-19-carboxylatemethyl (1S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-2(10),4,6,8,14,18-hexaene-19-carboxylateRefChem:928350DTXCID60283170Oxayohimban-16-carboxylic acid, 16,17,20,21-tetradehydro-19-methyl-, methyl ester, (19alpha)-methyl 19alpha-methyl-16,17,20,21-tetradehydro-18-oxayohimban-16-carboxylate(-)-cathenamine20,21-didehydroajmalicineCHEBI:3472
名称をさらに表示
SCHEMBL2367590916,17,20,21-tetradehydro-19alpha-methyl-18-oxayohimban-16-carboxylic acid methyl esterQ27106097
データベース識別子
- CAS
63661-74-5- PubChem CID
- 443361
- DTXSID
物性
構造計算による物性
- XLogP
- 2.4
- 極性表面積
- 54.6 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 2
- 重原子数
- 26
- 形式電荷
- 0
- 複雑度
- 658
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