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14484-47-0 分子结构
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2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,14,17-trien-8-yl]-2-oxoethyl acetate

ChemBase编号:72815
分子式:C25H31NO6
平均质量:441.51674
单一同位素质量:441.21513772
SMILES和InChIs

SMILES:
C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@H]2[C@H](C[C@]2([C@H]1C[C@@H]1[C@]2(N=C(O1)C)C(=O)COC(=O)C)C)O)C
Canonical SMILES:
CC(=O)OCC(=O)[C@@]12N=C(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1CCC1=CC(=O)C=C[C@]21C)C
InChI:
InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1
InChIKey:
FBHSPRKOSMHSIF-GRMWVWQJSA-N

引用这个纪录

CBID:72815 http://www.chembase.cn/molecule-72815.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
2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,14,17-trien-8-yl]-2-oxoethyl acetate
2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl acetate
IUPAC传统名
zamene
deflazacort
别名
Cortax
Decortil
Deflanil
Deflazacort
(11β,16β)-21-(Acetyloxy)-11-hydroxy-2'-methyl-5'H-pregna-1,4-dieno[17,16-d]oxazole-3,20-dione
Azacortinol
Calcort
DL 458IT
Deflan
Deflazacort
Dezacor
Dezacort
Flantadin
L 5458
Lantadin
MDL 458
(11β,16β)-21-(acetyloxy)-11-hydroxy-2′-methyl-5′H-pregna-1,4-dieno[17,16-d]oxazole-3,20-dione
11β,21-dihydroxy-2′-methyl-5′βH-pregna-1,4-dieno[17,16-d]oxazole-3,20-dione 2′-acetate
DL-458-IT
L-5458
azacort
oxazacort
pregna-1,4-diene-11β,21-diol-3,20-dione[17α,16α-d]-2′-methyloxazoline 21-acetate
Deflazacort
CAS号
14484-47-0
MDL号
MFCD00866106
PubChem SID
162037736
PubChem CID
189821

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 189821 external link

理论计算性质

理论计算性质

JChem
Acid pKa 14.741767  质子受体
质子供体 LogD (pH = 5.5) 1.8021809 
LogD (pH = 7.4) 1.802185  Log P 1.8021852 
摩尔折射率 117.1192 cm3 极化性 45.64737 Å3
极化表面积 102.26 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 产品相关信息 生物活性(PubChem)
溶解度
Chloroform expand 查看数据来源
DMSO: ≥20 mg/mL expand 查看数据来源
Methanol expand 查看数据来源
外观
Off-White to Pale Yellow Solid expand 查看数据来源
white to tan powder expand 查看数据来源
熔点
256-258°C expand 查看数据来源
保存条件
-20°C expand 查看数据来源
-20°C Freezer 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
保存温度
2-8°C expand 查看数据来源
纯度
≥98% (HPLC) 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
Empirical Formula (Hill Notation)
C25H31NO6 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 -  S1888 external link
Research Area: Endocrinology
Biological Activity:
Deflazacort(Calcort)  is a glucocorticoid used as an anti-inflammatory and immunosuppressant.It suppresses the immune system and so it can be used to treat autoimmune diseases. Deflazacort can help to prevent and to treat the rejection of transplanted organs. It can also be used in the treatment of certain types of cancers. [1][2]
Sigma Aldrich -  SML0123 external link
Biochem/physiol Actions
Deflazacort is an anti-inflammatory and immunosuppressant glucocorticoid.
Toronto Research Chemicals -  D228975 external link
A systemic corticosteroid. A derivative of prednisolone. Used for rheumatoid arthritis and lupus.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • http://en.wikipedia.org/wiki/Deflazacort
  • Nathansohn, G., et al.: J. Med. Chem., 10,799 (1967)
  • Schiatti, P., et al.: Arzneim. Forsch., 30, 1543 (1967)
  • Cavall-Perin, P., et al.: Eur. J. Clin. Pharmacol., 26, 357 (1967)
  • Imbimbo, B., et al.: Adv. Exp. Med. Biol., 171, 241 (1967)
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专利

专利

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

互联网资源

互联网资源

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