(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-hydroxy-2-nitroethyl)-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 | 1326312-04-2

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-(1-hydroxy-2-nitroethyl)-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

英文别名

[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-hydroxy-2-nitroethyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate

(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-hydroxy-2-nitroethyl)-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化学式

CAS

1326312-04-2

化学式

C₃₃H₅₁NO₆

mdl

——

分子量

557.771

InChiKey

AYIWGLLPWYYBGP-JOIFGHOXSA-N

BEILSTEIN

——

EINECS

——

物化性质

沸点：

635.7±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)：

6.8
重原子数：

40
可旋转键数：

5
环数：

5.0
sp3杂化的碳原子比例：

0.88
拓扑面积：

109
氢给体数：

1
氢受体数：

6

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-(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	226384-14-1	C₃₂H₅₀O₄	498.747
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
——	((3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetoxy-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-3a-yl)methyl acetate	55976-58-4	C₃₄H₅₄O₄	526.8

下游产品

中文名称	英文名称	CAS号	化学式	分子量
——	2,2-dimethyl-4-oxo-4-{[(1R,2R,5R,10S,13R,14R,17S,19R)-1,2,14,18,18-pentamethyl-7-oxo-5-[oxo({[2-(pyrrolidin-1-yl)ethyl]carbamoyl})methyl]-8-(propan-2-yl)pentacyclo[11.8.0.0^2,10.0^5,9.0^14,19]henicos-8-en-17-yl]oxy}butanoic acid	1326312-54-2	C₄₃H₆₆N₂O₇	723.006
——	4-((3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(2-((tert-butoxycarbonyl)(4-chlorobenzyl)amino)ethyl)-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) 1-tert-butyl 2,2-dimethylsuccinate	1443467-44-4	C₅₃H₈₀ClNO₇	878.674
——	4-{[(1R,2R,5R,10S,13R,14R,17S,19R)-5-({[(1R)-1-(4-chlorophenyl)ethyl]carbamoyl}(oxo)methyl)-1,2,14,18,18-pentamethyl-7-oxo-8-(propan-2-yl)pentacyclo[11.8.0.0^2,10.0^5,9.0^14,19]henicos-8-en-17-yl]oxy}-2,2-dimethyl-4-oxobutanoic acid	1422355-75-6	C₄₅H₆₂ClNO₇	764.443

反应信息

作为反应物：

描述：

(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-hydroxy-2-nitroethyl)-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 在戴斯-马丁氧化剂、溶剂黄146 、 sodium nitrite 作用下，以二氯甲烷、二甲基亚砜为溶剂，反应 2.0h，生成 2-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]-2-oxoacetic acid

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
作为产物：

描述：

白桦脂醇在 4-二甲氨基吡啶、 sodium dichromate dihydrate 、氢溴酸、 sodium acetate 、乙酸酐、 silica gel 、溶剂黄146 、三乙胺、 pyridinium chlorochromate 、 potassium hydroxide 作用下，以乙醇、二氯甲烷、甲苯为溶剂，反应 3.5h，生成 (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-hydroxy-2-nitroethyl)-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

参考文献：

名称：

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

摘要：

本发明涉及一种由化学式I或其药用可接受盐所表征的化合物，其中R1、R2、R3、X和Y如本文所述。本发明的化合物对HIV-1的治疗具有用途。

公开号：

WO2011100308A1

点击查看最新优质反应信息

文献信息

LUPANE TRITERPENOID DERIVATIVES AND PHARMACEUTICAL USE THEREOF

申请人：LU Feng

公开号：US20150011517A1

公开（公告）日：2015-01-08

The present invention relates to a lupane triterpenoid derivatives and pharmaceutical use thereof, specifically relates to a lupane triterpenoid derivatives of formula (I)˜(III), a pharmaceutical composition and a combination preparation comprising a lupane triterpenoid derivatives or a pharmaceutically acceptable salt thereof in a therapeutically-effective dose, particularly relates to the use in preparation of a medicament for the treatment of HIV-1/AIDS.

本发明涉及鲁班萜三萜衍生物及其药用，具体涉及公式(I)˜(III)的鲁班萜三萜衍生物、含有鲁班萜三萜衍生物或其药用可接受盐的药物组合物和联合制剂，以治疗有效剂量中含有鲁班萜三萜衍生物或其药用可接受盐，特别涉及用于制备治疗HIV-1/AIDS的药物的用途。
[EN] C-3 NOVEL TRITERPENONE DERIVATIVES AS HIV INHIBITORS<br/>[FR] NOUVEAUX DÉRIVÉS DE TRITERPÉNONE EN C-3 EN TANT QU'INHIBITEURS DU VIH

申请人：HETERO RESEARCH FOUNDATION

公开号：WO2017115329A1

公开（公告）日：2017-07-06

The present invention relates to C-3 novel triterpenone derivatives of formula (I); (I) or pharmaceutically acceptable salts, pharmaceutically acceptable solvates, pharmaceutically acceptable hydrates, tautomers, stereoisomers, prodrugs, compositions or combination thereof, wherein R1, R2, R3, R4, R5, R6, R7, W, ̔m ̕ and ̔n ̕ are as defined herein. The present invention also relates to pharmaceutical compositions comprising compounds of formula (I) and process for preparing them, and their use for the treatment of viral diseases and particularly HIV mediated diseases.

本发明涉及公式(I)的C-3新颖三萜酮衍生物；(I)或药学上可接受的盐、药学上可接受的溶剂化合物、药学上可接受的水合物、互变异构体、立体异构体、前药、组合物或其结合物，其中R1、R2、R3、R4、R5、R6、R7、W、m和n如本文所定义。本发明还涉及包含公式(I)化合物的药物组合物及其制备方法，以及它们用于治疗病毒性疾病，特别是HIV介导的疾病。
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。