基本情報
- CAS
101467-40-7- 標準SMILES
COc1cc2c(cc1O)CCN[C@@H]2C- InChIKey
YTPRLBGPGZHUPD-SSDOTTSWSA-N- 分子式
- C11H15NO2
- 平均分子量
- 193.24 g/mol
- 単同位体質量
- 193.11027872
概要
monomethylated metabolite of salsolinol; endogenous neurotoxin found in CSF of patients with Parkinson's disease
名称と識別子
- 優先名称
- Salsoline
- IUPAC
- (1R)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol
- 英語名
- (S)-7-Methoxy-1-methyl-1,2,3,4-tetrahydro-isoquinolin-6-ol
- 分子式
- C11H15NO2
- 分子量
- 193.24
名称と別名
(R)-salsolineD-Salsoline(+)-salsoline9Q83ETU10C6-Isoquinolinol, 1,2,3,4-tetrahydro-7-methoxy-1-methyl-, (1R)-DTXSID708765176-Isoquinolinol, 1,2,3,4-tetrahydro-7-methoxy-1-methyl-, (R)-methylsalsolinolD-salosineRefChem:931189DTXCID5010146176-Isoquinolinol, 1,2,3,4-tetrahydro-7-methoxy-1-methyl-
名称をさらに表示
EINECSSBB007369TOS-BB-0713SPBio_000559BAS 00867600KBio1_001654KBio2_001943KBio2_004511KBio2_007079
1(R),2(N)-dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline201-897-3Salsoline101467-40-7(1R)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol(R)-7-Methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-olCHEMBL544010(+-)-Salsoline
データベース識別子
- CAS
101467-40-7、89-31-6- PubChem CID
- 40010
- DTXSID
DTXSID70876517- ChEMBL
物性
構造計算による物性
- XLogP
- 1.3
- 極性表面積
- 41.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 198
物理化学的性質
- 融点
- 221 ° · 221°
- 比旋光度
- 20 · D20 +34.5° (c = 1 in 0.1N HCl)
- 沸点
- 336.7 · 336.7±42.0 °C(Predicted)
- 比重(密度)
- 1.106 · 1.106±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 9.32 · 9.32±0.40(Predicted)
化学と産業
薬理情報
MeSH Pharmacological ClassificationToxic substances from microorganisms, plants or animals that interfere with the functions of the nervous system. Most venoms contain neurotoxic substances. Myotoxins are included in this concept.
応用分野
説明A further isoquinoline alkaloid which occurs in Salsola Richteri, the base is obtained in the form of a microcrystalline powder which is readily soluble in CHC13 or EtOH but only sparingly so in C6H6 or H20. The alkaloid is soluble in aqueous alkalies but insoluble in petroleum ether. The hydrochloride crystallizes as the sesquihydrate in colourless needles, m.p. 14l-152°C. The N-benzoyl derivative has m.p. 172-4° and the O,N-dibenzoyl compound, m.p. 166-8°C. Treatment with CH2N2 gives Salsolidine (q.v.). The structure, 1:2:3:4-tetrahydro6-hydroxy-7-methoxy-l-methylisoquinoline has been confirmed by synthesis.
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江苏药泽医药科技有限公司18550739526 · [email protected]
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