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51333-22-3 分子结构
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(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

ChemBase编号:132753
分子式:C25H34O6
平均质量:430.53386
单一同位素质量:430.23553881
SMILES和InChIs

SMILES:
CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C
Canonical SMILES:
CCCC1O[C@H]2[C@](O1)(C(=O)CO)[C@@]1([C@@H](C2)[C@@H]2CCC3=CC(=O)C=C[C@@]3([C@H]2[C@H](C1)O)C)C
InChI:
InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1
InChIKey:
VOVIALXJUBGFJZ-KWVAZRHASA-N

引用这个纪录

CBID:132753 http://www.chembase.cn/molecule-132753.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,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
IUPAC传统名
budesonide
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
别名
(11β,16α)-16,17-[Butylidenebis(oxy)]-11,21-dihydroxypregna-1,4-diene-3,20-dione
Bidien
Budenofalk
Budesomide
Budeson
Cortivent
Entocort
Micronyl
Nebuampul
Preferid
Pulmicort
Respules
Rhinocort
Rhinocort Aqua
S 1320
Spirocort
Turbuhaler
Budesonide
16,17-Butylidenebis(oxy)-11,21-dihydroxypregna-1,4-diene-3,20-dione
Budesonide
Budamax
Demotest
Inflammide
Lisoflam
Nohalon
Olfex
Prederid
Pulmaxan
CAS号
51333-22-3
EC号
257-139-7
MDL号
MFCD00083259
PubChem SID
162227030
24278277
PubChem CID
5281004

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
PubChem 5281004 external link

理论计算性质

理论计算性质

JChem
Acid pKa 13.743137  质子受体
质子供体 LogD (pH = 5.5) 2.73389 
LogD (pH = 7.4) 2.7338898  Log P 2.73389 
摩尔折射率 116.1098 cm3 极化性 45.44829 Å3
极化表面积 93.06 Å2 可自由旋转的化学键
里宾斯基五规则 true 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
Dichloromethane expand 查看数据来源
DMSO expand 查看数据来源
Methanol expand 查看数据来源
外观
White to Off-White Solid expand 查看数据来源
熔点
238-246°C (dec.) expand 查看数据来源
保存条件
-20°C Freezer expand 查看数据来源
RTECS编号
TU3723000 expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
个人保护装置
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand 查看数据来源
相关基因信息
human ... IFNG(3458), IL5(3567)rat ... Nr3c1(24413) expand 查看数据来源
生物活性机理
Glucocorticoid steroid expand 查看数据来源
纯度
≥99% expand 查看数据来源
级别
certified reference material expand 查看数据来源
质检报告
下载链接 expand 查看数据来源
包装
pkg of 500 mg expand 查看数据来源
简要说明
Stereoisomers 1:1 expand 查看数据来源
应用领域
Used for the management of asthma, non-infectious rhinitis and for treatment of inflammatory bowel disease expand 查看数据来源
Pharmacopeia Traceability
traceable to BP 793 expand 查看数据来源
traceable to PhEur B1157300 expand 查看数据来源
traceable to USP 1078201 expand 查看数据来源
Empirical Formula (Hill Notation)
C25H34O6 expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich -  B7777 external link
Biochem/physiol Actions
Budesonide is a second generation glucocorticoid with low systemic absorption. It is used as an anti-inflammatory agent in the treatment of asthma, rhinitis, and inflammatory bowel disease. It inhibits the expression of chemokine mRNA and production of eotaxin and RANTES protein in primary human bronchial epithelial cells. Budesonide is currently in clinical trials for the prevention of lung cancer. It shows inhibitory effects on benzo[a]pyrene-induced carcinogenesis of the lung in mice.
Sigma Aldrich -  PHR1178 external link
General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.
Other Notes
Values of analytes vary lot to lot.
Biochem/physiol Actions
Budesonide is a second generation glucocorticoid with low systemic absorption. It is used as an anti-inflammatory agent in the treatment of asthma, rhinitis, and inflammatory bowel disease. It inhibits the expression of chemokine mRNA and production of eotaxin and RANTES protein in primary human bronchial epithelial cells. Budesonide is currently in clinical trials for the prevention of lung cancer. It shows inhibitory effects on benzo[a]pyrene-induced carcinogenesis of the lung in mice.
Toronto Research Chemicals -  B689490 external link
A non-halogenated glucocorticoid related to triamcinolone hexacetonide. Used as an antiinflammatory agent.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Ryrfeldt., A., et a.: J. Steroid Biochem., 10, 317 (1979)
  • Roth, G., et al.: J. Pharm. Sci., 69, 766 (1979)
  • Clissold, S.P., et al.: Drugs, 28, 485 (1979)
  • Albertsson, J. et al., Acta Cryst. B, 1978, 34, 3027-3036, (cryst struct)
  • Wikby, A. et al., J. Chromatogr., 1978, 157, 65
  • Thalen, A. et al., Arzneim.-Forsch., 1979, 29, 1687, (synth, pharmacol)
  • Brattsand, R. et al., J. Steroid Biochem., 1982, 16, 779, (pharmacol)
  • Thalen, A. et al., Acta Pharm. Suec., 1984, 21, 109; 145; 1987, 24, 97, (synth, pmr)
  • Clissold, S.P. et al., Drugs, 1984, 28, 485; 1992, 44, 375, (rev)
  • Ryrfeldt, A. et al., Biochem. Pharmacol., 1989, 38, 17-22, (pharmacol)
  • Spencer, C.M. et al., Drugs, 1995, 50, 854, (rev, pharmacol)
  • Gauvreau, G.M. et al., Am. J. Resp. Crit. Care Med., 1996, 154, 1267, (pharmacol)
  • Korn, S.H. et al., Am. J. Resp. Crit. Care Med., 1997, 155, 1117, (pharmacol)
  • Martindale, The Extra Pharmacopoeia, 32nd edn., Pharmaceutical Press, 1999, 1034
  • Hvizdos, K.M. et al., Drugs, 2000, 60, 1141-1178, (rev)
  • McGavin, J.R. et al., Drugs, 2001, 61, 71-78, (rev)
  • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, BOM520
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专利

专利

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