7-methoxy-1-methyl-9H-pyrido[3,4-b]indole

• ChemBase编号: 5549
• 分子式: C13H12N2O
• 平均质量: 212.24718
• 单一同位素质量: 212.09496301
• SMILES: Cc1nccc2c1[nH]c1cc(ccc21)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2ccnc1C
• InChI: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
• InChIKey: BXNJHAXVSOCGBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
• IUPAC传统名: harmine; 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole
• 别名: 7-甲氧基-1-甲基-9H-吡啶并[3,4-b]吲哚; 肉叶云香碱; 骆驼蓬碱; Harmine; 7-Methoxy-1-methyl-β-carboline; 6-Methoxyharmane; 7-METHOXY-1-METHYL-9H-BETA-CARBOLINE; 7-Methoxy-1-methyl-9H-pyrido[3,4-b]indole; HARMINE; Leucoharmine; Telepathin; Telepathine; Yagein; Yageine; 1-Methyl-7-methoxy-β-carboline; Banisterin; Banisterine; Harmin

登记号

• CAS号: 442-51-3
• EC号: 207-131-4
• MDL号: MFCD00004958
• Beilstein号: 178813
• 默克索引号: 144616
• PubChem SID: 160968977; 24873729; 99444390; 24857229
• PubChem CID: 5280953
• CHEBI ID: 28121
• CHEMBL: 269538
• Chemspider ID: 4444445
• DrugBank ID: DB07919
• KEGG ID: C06538
• 美国药典/FDA物质标识码: 4FHH5G48T7
• 维基百科标题: Harmine

理论计算性质

JChem

• Acid pKa: 13.542986
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1702937
• LogD (pH = 7.4): 1.8238173
• Log P: 1.8469121
• 摩尔折射率: 62.37 cm^3
• 极化性: 26.53343 Å^3
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.05
• LOG S: -3.54
• 溶解度: 6.13e-02 g/l

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White to Orange Solid; Powder
• 熔点: >230°C (dec.); 262-264 °C(lit.); 262-266°C; 321 °C (·HCl); 262 °C (·HCl·2H₂O)

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• RTECS编号: UV0175000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36; 20/22-36
• 安全公开号: 26-36/37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H319-H332; H302-H332-H319
• GHS警示性声明: P280H-P305+P351+P338; P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... CDC2(983), CYP2D6(1565)
• 生物活性机理: CNS stimulant; MAO-A inhibitor

产品相关信息

• 纯度: ≥98.0% (NT); 98%; 98.5; 98+%
• 级别: purum
• 生物来源: Alkaloid from Peganum harmala, several Banisteriopsis spp., Passiflora edulis and several other spp. (Zygophyllaceae, Malphigiaceae, Passifloraceae)
• 应用领域: Active against gram-positive bacteria and fungi; Antiparkinsonian agent
• Empirical Formula (Hill Notation): C13H12N2O

详细说明

MP Biomedicals - 02157296

Free Base
White crystals.

DrugBank - DB07919

Drug information: experimental

Sigma Aldrich - 286044

Biochem/physiol Actions
中枢神经系统兴奋剂。
包装
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 51400

Biochem/physiol Actions
中枢神经系统兴奋剂。

Toronto Research Chemicals - H105250

A CNS stimulant isolated from seeds of Peganum harmala L. Zygophyllaceae.

参考文献

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• Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 3, 166B; 166C, (nmr)
• Spth, E. et al., Ber., 1930, 63, 120, (synth)
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• Doig, G.G. et al., J.C.S., 1952, 3912, (uv)
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