(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-((4-chlorobenzyl)amino)acetyl)-9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3,3a,4,5,5a,5b,6,7,7a,8,9,10, 11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-2-one | 1326312-09-7

分子结构分类

有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质

中文名称

——

中文别名

——

英文名称

(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-((4-chlorobenzyl)amino)acetyl)-9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3,3a,4,5,5a,5b,6,7,7a,8,9,10, 11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-2-one

英文别名

(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-((4-chlorobenzyl)glycyl)-9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-2-one；(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[(4-chlorophenyl)methylamino]acetyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one

(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-((4-chlorobenzyl)amino)acetyl)-9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3,3a,4,5,5a,5b,6,7,7a,8,9,10, 11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-2-one化学式

CAS

1326312-09-7

化学式

C₃₈H₅₄ClNO₃

mdl

——

分子量

608.305

InChiKey

OASDKJZPBNUCGD-BMIXESKESA-N

BEILSTEIN

——

EINECS

——

物化性质

沸点：

680.0±55.0 °C(Predicted)
密度：

1.16±0.1 g/cm3(Predicted)

计算性质

辛醇/水分配系数(LogP)：

8.1
重原子数：

43
可旋转键数：

6
环数：

6.0
sp3杂化的碳原子比例：

0.74
拓扑面积：

66.4
氢给体数：

2
氢受体数：

4

上下游信息

上游原料

中文名称	英文名称	CAS号	化学式	分子量
——	(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-((tert-butoxycarbonyl)(4-chlorobenzyl)amino)acetyl)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate	1326312-08-6	C₄₅H₆₄ClNO₆	750.459
苯基琼脂糖	((3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetoxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-3aH-cyclopenta[a]chrysen-3a-yl)methyl acetate	139255-65-5	C₃₄H₅₂O₅	540.784

下游产品

中文名称	英文名称	CAS号	化学式	分子量
——	(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-((4-chlorobenzyl)(2-(dimethylamino)ethyl)amino)acetyl)-9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-2-one	1422356-88-4	C₄₂H₆₃ClN₂O₃	679.427
——	tert-butyl 4-chlorobenzyl(2-((3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-3a-yl)-2-oxoethyl)carbamate	1326312-10-0	C₄₃H₆₂ClNO₅	708.422

反应信息

作为反应物：

描述：

(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-((4-chlorobenzyl)amino)acetyl)-9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3,3a,4,5,5a,5b,6,7,7a,8,9,10, 11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-2-one 在吡啶、 4-二甲氨基吡啶、 sodium cyanoborohydride 、三乙胺、三氟乙酸作用下，以甲醇、二氯甲烷为溶剂，反应 6.0h，生成 5-(((3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-((4-chlorobenzyl)(2-(dimethylamino)ethyl)amino)acetyl)-1-isopropyl-5a,5b,8,8, 11a-pentamethyl-2-oxo-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl)oxy)-3,3-dimethyl-5-oxopentanoic acid trifluoroacetate

参考文献：

名称：

[EN] DERIVATIVES OF BETULIN
[FR] DÉRIVÉS DE BÉTULINE

摘要：

本发明涉及具有以下式I结构的化合物，或其药用可接受的盐。本发明的化合物可用于治疗或预防HIV。

公开号：

WO2013090664A1
作为产物：

描述：

(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(hydroxymethyl)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl acetate 在盐酸、 sodium tetrahydroborate 、 nickel(II) chloride hexahydrate 、水、 sodium cyanoborohydride 、三乙胺、 pyridinium chlorochromate 、 zinc(II) chloride 作用下，以 1,4-二氧六环、甲醇、二氯甲烷为溶剂，反应 13.5h，生成 (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-((4-chlorobenzyl)amino)acetyl)-9-hydroxy-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3,3a,4,5,5a,5b,6,7,7a,8,9,10, 11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-2-one

参考文献：

名称：

[EN] CARBONYL DERIVATIVES OF BETULIN
[FR] DÉRIVÉS CARBONYLES DE BÉTULINE

摘要：

揭示了一种由以下化学式I或其药学上可接受的盐所表征的化合物，以及包含所述化合物或其药学上可接受的盐的药物组合物，其中R3、L和A如申请中所述。所述化合物对治疗HIV有用。

公开号：

WO2013020245A1

点击查看最新优质反应信息

文献信息

Derivatives of betulin

申请人：GlaxoSmithKline LLC

公开号：US09102685B2

公开（公告）日：2015-08-11

The present invention relates to compounds characterized by having a structure according to the following Formula I: or a pharmaceutically acceptable salt thereof. Compounds of the present invention are useful for the treatment or prevention of HIV.

本发明涉及具有以下I式结构的化合物：或其药学上可接受的盐。本发明的化合物对于治疗或预防艾滋病毒具有用处。
DERIVATIVES OF BETULIN

申请人：GlaxoSmithKline LLC

公开号：US20160120878A1

公开（公告）日：2016-05-05

The present invention relates to compounds characterized by having a structure according to the following formula I: or a pharmaceutically acceptable salt thereof. Compounds of the present invention are useful for the treatment or prevention of HIV.

本发明涉及具有以下I式结构的化合物或其药学上可接受的盐。本发明的化合物对于治疗或预防HIV是有用的。
Derivatives of Betulin

申请人：GlaxoSmithKline LLC

公开号：US20130184263A1

公开（公告）日：2013-07-18

The present invention relates to compounds characterized by having a structure according to the following Formula I: or a pharmaceutically acceptable salt thereof. Compounds of the present invention are useful for the treatment or prevention of HIV.

本发明涉及具有以下I式结构的化合物：或其药学上可接受的盐。本发明的化合物对于治疗或预防HIV具有有用的作用。
Compounds and compositions for treating HIV with derivatives of Betulin

申请人：GlaxoSmithKline LLC

公开号：US10064873B2

公开（公告）日：2018-09-04

The present invention relates to compounds characterized by having a structure according to the following Formula I: or a pharmaceutically acceptable salt thereof. Compounds of the present invention are useful for the treatment or prevention of HIV.

本发明涉及化合物，其特征在于具有如下式 I 的结构：或其药学上可接受的盐。本发明的化合物可用于治疗或预防艾滋病毒。
COMPOUNDS AND COMPOSITIONS FOR TREATING HIV WITH DERIVATIVES OF BETULIN

申请人：GlaxoSmithKline LLC

公开号：US20170252356A1

公开（公告）日：2017-09-07

The present invention relates to compounds characterized by having a structure according to the following Formula I: or a pharmaceutically acceptable salt thereof. Compounds of the present invention are useful for the treatment or prevention of HIV.