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41294-56-8 分子结构
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(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

ChemBase编号:1243
分子式:C27H44O2
平均质量:400.63706
单一同位素质量:400.33413065
SMILES和InChIs

SMILES:
O[C@@H]1C/C(=C/C=C\2/[C@H]3[C@@]([C@H](CC3)[C@@H](CCCC(C)C)C)(CCC2)C)/C(=C)[C@@H](O)C1
Canonical SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)C[C@@H](C1=C)O)C)C
InChI:
InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1
InChIKey:
OFHCOWSQAMBJIW-AVJTYSNKSA-N

引用这个纪录

CBID:1243 http://www.chembase.cn/molecule-1243.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
IUPAC传统名
alfacalcidol
etα
商标名
One Alpha
Alsiodol
别名
1alpha-hydroxycholecalciferol
1alpha-hydroxyvitamin D3
1-hydroxycholecalciferol
Alfacalcidol
5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-Dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol
1-α-Hydroxycholecalciferol
1-α-Hydroxyvitamin D3
Alpharol
Alpha D3
Etalpha
Oxydevit
CAS号
41294-56-8
PubChem SID
160964703
46505115
PubChem CID
5282181

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
TRC
A524000 external link 加入购物车 请登录

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 14.392874  质子受体
质子供体 LogD (pH = 5.5) 5.8218555 
LogD (pH = 7.4) 5.8218555  Log P 5.8218555 
摩尔折射率 124.6964 cm3 极化性 48.829468 Å3
极化表面积 40.46 Å2 可自由旋转的化学键
里宾斯基五规则 false 
Log P 6.68  LOG S -5.39 
溶解度 1.63e-03 g/l 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
Chloroform expand 查看数据来源
外观
White Solid expand 查看数据来源
熔点
135-137C expand 查看数据来源
保存条件
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
质检报告
下载链接 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank TRC TRC
DrugBank -  DB01436 external link
Item Information
Drug Groups approved; nutraceutical
Description Alfacalcidol is an active metabolite of Vitamin D, which performs important functions in regulation of the calcium balance and the bone metabolism. Alfacalcidol is Vitamin D-hormone analog which is activated by the enzyme 25-hydroxylase in the liver for systemic and in osteoblasts for local D-hormone actions. It possesses a unique pattern of pleiotropic effects on, e.g. gut, bone, pararthyroids, muscle and brain. Alfacalcidol is superior to plain vitamin D (cholecalciferol) because the final kidney activation of the latter is regulated by a negative feedback mechanism. (PMID:17438884,17668216)
Indication Alfacalcidol is an active metabolite of Vitamin D, which performs important functions in regulation of the calcium balance and the bone metabolism.
Pharmacology Alfacalcidol is Vitamin D-hormone analog which is activated by the enzyme 25-hydroxylase in the liver for systemic and in osteoblasts for local D-hormone actions.
Toxicity Hypercalcemia - Early symptoms of hypercalcemia, include nausea and vomiting, weakness, headache, somnolence, dry mouth, constipation, metallic taste, muscle pain and bone pain. Late symptoms and signs of hypercalcemia, include polyuria, polydipsia, anorexia, weight loss, nocturia, conjunctivitis, pancreatitis, photophobia, rhinorrhea, pruritis, hyperthermia, decreased libido, elevated BUN, albuminuria, hypercholesterolemia, elevated ALT (SGPT) and AST (SGOT), ectopic calcification, nephrocalcinosis, hypertension and cardiac arrhythmias.
Affected Organisms
Humans and other mammals
Toronto Research Chemicals -  A524000 external link
A synthetic analog of Calcitiol (the hormonal form of vitamin D3), which shows identical potency with respect to stimulation of intestinal calcium absorption and bone mineral mobilization. Vitamin D source.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Holick, et al.: Science, 180, 190 (1973)
  • Morisaki, M., et al.: Chem. Pharm. Bull., 23, 3272 (1973)
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专利

专利

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