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57-87-4 分子结构
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(1S,2R,5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

ChemBase编号:72942
分子式:C28H44O
平均质量:396.64836
单一同位素质量:396.33921603
SMILES和InChIs

SMILES:
C1[C@@H](CC2=CC=C3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H](/C=C/[C@@H](C(C)C)C)C)C)O
Canonical SMILES:
O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C
InChI:
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
InChIKey:
DNVPQKQSNYMLRS-APGDWVJJSA-N

引用这个纪录

CBID:72942 http://www.chembase.cn/molecule-72942.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
(1S,2R,5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol
(1S,2R,5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,9-dien-5-ol
IUPAC传统名
ergosterol
别名
(3β)-麦角-5,7,22-三烯甘油-3-醇
3β-羟基-5,7,22-麦角三烯
维生素原 D2
麦角固醇
(3β,22E)-Ergosta-5,7,22-trien-3β-ol
(24R)-Ergosta-5,7,22-trien-3β-ol
24-Methylcholesta-5,7,22-trien-3β-ol
24R-Methylcholesta-5,7,22E-trien-3β-ol
24α-Methyl-22E-dehydrocholesterol
3β-Hydroxyergosta-5,7,22-triene
Ergosterin
Provitamin D
Provitamin D2
Ergosterol
Ergosterol
Ergosta-5,7,22-trien-3-ol
CAS号
57-87-4
EC号
200-352-7
MDL号
MFCD00003623
Beilstein号
2338604
PubChem SID
162037862
24894628
PubChem CID
444679

理论计算性质

理论计算性质

JChem
Acid pKa 18.270805  质子受体
质子供体 LogD (pH = 5.5) 6.6324067 
LogD (pH = 7.4) 6.632407  Log P 6.632407 
摩尔折射率 127.1317 cm3 极化性 49.356697 Å3
极化表面积 20.23 Å2 可自由旋转的化学键
里宾斯基五规则 false 

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
Powder expand 查看数据来源
White Solid expand 查看数据来源
熔点
156-158 °C(lit.) expand 查看数据来源
160-162°C expand 查看数据来源
保存条件
-20°C expand 查看数据来源
Refrigerator expand 查看数据来源
联合国危险货物编号
2811 expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
联合国危险货物等级
6.1 expand 查看数据来源
联合国危险货物包装类别(PG)
2 expand 查看数据来源
GHS危险声明
H413 expand 查看数据来源
个人保护装置
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand 查看数据来源
RID/ADR
UN 2811 6.1/PG 2 expand 查看数据来源
保存温度
2-8°C expand 查看数据来源
纯度
≥75% expand 查看数据来源
95+% expand 查看数据来源
成盐信息
Free Base 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

Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich TRC TRC
Selleck Chemicals -  S2297 external link
Research Area: Cancer
Biological Activity:
Ergosterol is a sterol and a biological precursor (a provitamin) to vitamin D2. It is turned into viosterol by ultraviolet light, and is then converted into ergocalciferol, which is a form of vitamin D. [1] Ergosterol is a component of fungal cell membranes, serving the same function that cholesterol serves in animal cells. Because ergosterol is present in fungal cell membranes yet absent in animal cell membranes, it is a useful target for antifungal drugs. It is also present in the cell membranes of some protists, such as trypanosomes. This is the basis for the use of some antifungals against West African sleeping sickness. [2][3]
Sigma Aldrich -  E6510 external link
包装
5, 10, 25 g in poly bottle
Toronto Research Chemicals -  E599240 external link
Most important of the provitamins D. Usually obtained from yeast which synthesizes it from simple sugars such as glucose. Vitamin (antirachitic).

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Rajakumar K et al. Am J Public Health. 2007 Oct;97(10):1746-54.
  • Bills, H., et al.: J. Biol. Chem., 80, 15 (1928)
  • Castanheiro, R., et al.: Biorg. Med. Chem., 15, 6080 (1928)
  • Pinto, M., et al.: Pharm. Pharmacol. Lett., 7, 125 (1928)
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专利

专利

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