基本情報
- CAS
1936-17-0- 標準SMILES
COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(O)c1)N(C)CC2- InChIKey
DAUPWJBRVZCBQB-AWEZNQCLSA-N- 分子式
- C18H21NO4
- 平均分子量
- 315.4 g/mol
- 単同位体質量
- 315.14705815
概要
(S)-3'-hydroxy-N-methylcoclaurine is an isoquinoline alkaloid having a tetrahydroisoquinoline core with 3,4-dihydroxybenzyl, methoxy and hydroxy groups at the 1-, 6- and 7-positions respectively; major species at pH 7.3. It has a role as a mouse metabolite. It is an isoquinoline alkaloid and a member of isoquinolines. It is functionally related to a coclaurine. It is a conjugate base of a (S)-3'-hydroxy-N-methylcoclaurinium(1+).
名称と識別子
- 優先名称
- (S)-3'-Hydroxy-N-methylcoclaurine
- IUPAC
- 4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzene-1,2-diol
名称と別名
(S)-3'-Hydroxy-N-methylcoclaurine3'-Hydroxy-N-methyl-(S)-coclaurineCHEBI:170794-{[(1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}benzene-1,2-diol4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzene-1,2-diol4-(((1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)benzene-1,2-diol4-(((1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)benzene-1,2-diolRefChem:10511601936-17-0(S)-3-hydroxy-N-methylcoclaurine3'-hydroxy-(S)-N-methylcoclaurine1,2-Benzenediol, 4-[[(1S)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]-
名称をさらに表示
C05202SCHEMBL181792073a(2)-Hydroxy-N-MethylcoclaurineDTXSID601307746Q27102201
データベース識別子
- CAS
1936-17-0
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 73.2 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
- 3
- 重原子数
- 23
- 形式電荷
- 0
- 複雑度
- 393
実験および物理化学的性質
Physical DescriptionSolid
化学と産業
薬理情報
Cellular LocationsMembrane
関連反応
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化合物ノート
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