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药品详细

Theobromine(可可碱)

化学结构式图
中文名
可可碱
英文名
Theobromine
分子式
C7H8N4O2
化学名
3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
分子量
Average: 180.164
Monoisotopic: 180.06472552
CAS号
83-67-0
ATC分类
C03B 未知;R03D 未知
药物类型
small molecule
阶段
approved
商品名
同义名
基本介绍

3,7-Dimethylxanthine. The principle alkaloid in Theobroma cacao (the cacao bean) and other plants. A xanthine alkaloid that is used as a bronchodilator and as a vasodilator. It has a weaker diuretic activity than theophylline and is also a less powerful stimulant of smooth muscle. It has practically no stimulant effect on the central nervous system. It was formerly used as a diuretic and in the treatment of angina pectoris and hypertension. (From Martindale, The Extra Pharmacopoeia, 30th ed, pp1318-9)

生产厂家
    封装厂家
    参考
    Synthesis Reference Not Available
    General Reference
    1. Usmani OS, Belvisi MG, Patel HJ, Crispino N, Birrell MA, Korbonits M, Korbonits D, Barnes PJ: Theobromine inhibits sensory nerve activation and cough. FASEB J. 2005 Feb;19(2):231-3. Epub 2004 Nov 17. Pubmed
    2. Slattery ML, West DW: Smoking, alcohol, coffee, tea, caffeine, and theobromine: risk of prostate cancer in Utah (United States). Cancer Causes Control. 1993 Nov;4(6):559-63. Pubmed
    剂型
    规格
    化合物类型
    Type small molecule
    Classes
    • Xanthines
    Substructures
    • Xanthines
    • Pyrimidines and Derivatives
    • Imidazoles
    • Heterocyclic compounds
    • Aromatic compounds
    • Purines and Purine Derivatives
    • Cyanamides
    适应症
    药理
    Indication theobromine is used as a vasodilator, a diuretic, and heart stimulant. And similar to caffeine, it may be useful in management of fatigue and orthostatic hypotension.
    Pharmacodynamics Theobromine, a xanthine derivative like caffeine and the bronchodilator theophylline, is used as a CNS stimulant, mild diuretic, and respiratory stimulant (in neonates with apnea of prematurity).
    Mechanism of action Theobromine stimulates medullary, vagal, vasomotor, and respiratory centers, promoting bradycardia, vasoconstriction, and increased respiratory rate. This action was previously believed to be due primarily to increased intracellular cyclic 3′,5′-adenosine monophosphate (cyclic AMP) following inhibition of phosphodiesterase, the enzyme that degrades cyclic AMP. It is now thought that xanthines such as caffeine and theobromine act as antagonist at adenosine-receptors within the plasma membrane of virtually every cell. As adenosine acts as an autocoid, inhibiting the release of neurotransmitters from presynaptic sites but augmenting the actions of norepinephrine or angiotensin, antagonism of adenosine receptors promotes neurotransmitter release. This explains the stimulatory effects of xanthine derivatives such as theobromine and caffeine. Blockade of the adenosine A1 receptor in the heart leads to the accelerated, pronounced "pounding" of the heart upon caffeine intake.
    Absorption Not Available
    Volume of distribution Not Available
    Protein binding Not Available
    Metabolism
    Not Available
    Route of elimination Not Available
    Half life Not Available
    Clearance Not Available
    Toxicity Not Available
    Affected organisms Not Available
    Pathways Not Available
    理化性质
    Properties
    State solid
    Experimental Properties
    Property Value Source
    melting point 357 °C PhysProp
    water solubility 330 mg/L (at 25 °C) YALKOWSKY,SH & HE,Y (2003)
    logP -0.78 HANSCH,C ET AL. (1995)
    pKa 9.9 KORTUM,G ET AL (1961)
    Predicted Properties
    Property Value Source
    water solubility 9.74e+00 g/l ALOGPS
    logP -0.46 ALOGPS
    logP -0.77 ChemAxon
    logS -1.3 ALOGPS
    pKa (strongest acidic) 9.28 ChemAxon
    pKa (strongest basic) -0.91 ChemAxon
    physiological charge 0 ChemAxon
    hydrogen acceptor count 3 ChemAxon
    hydrogen donor count 1 ChemAxon
    polar surface area 67.23 ChemAxon
    rotatable bond count 0 ChemAxon
    refractivity 44.93 ChemAxon
    polarizability 16.85 ChemAxon
    药物相互作用
    食物相互作用
    Not Available

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