首页分子通化学资讯化学百科反应查询关于我们

请输入关键词

历史搜索

热门化合物HOT

喹啉
水杨醛
二溴甲烷
谷胱甘肽
L-乳酸
苯巴比妥
辣椒碱
非那明
百草枯
联苯烯

tert-butyl (2R,6S,13aS,14aR,16aS,Z)-14a-(cyclopropylsulfonylcarbamoyl)-2-hydroxy-5,16-dioxo-1,2,3,5,6,7,8, 9,10,11,13a,14,14a,15,16,16a-hexadecahydronaphthylcyclopropanoyl[e]pyrrolo[1,2-a][1,4]diazacyclopenta decyne-6-yl-carbamate | 790305-05-4

分子结构分类

有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物

中文名称

——

中文别名

——

英文名称

tert-butyl (2R,6S,13aS,14aR,16aS,Z)-14a-(cyclopropylsulfonylcarbamoyl)-2-hydroxy-5,16-dioxo-1,2,3,5,6,7,8, 9,10,11,13a,14,14a,15,16,16a-hexadecahydronaphthylcyclopropanoyl[e]pyrrolo[1,2-a][1,4]diazacyclopenta decyne-6-yl-carbamate

英文别名

tert-butyl (2R,6S,13aS,14aR,16aS,Z)-14a-(cyclopropylsulfonylcarbamoyl)-2-hydroxy-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-ylcarbamate；t-butyl (2R,6S,13aS,14aR,16aS,Z)-14a-(cyclopropylsulfonylcarbamoyl)-2-hydroxy-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-ylcarbamate；(1S,4R,6S,14S,18R)-(4-cyclopropanesulfonylaminocarbonyl-18-hydroxy-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.0^4,6]nonadec-7-en-4-yl)-carbamic acid tert-butyl ester；(1S,4R,6S,14S,18R)-(4-cyclopropanesulfonylaminocarbonyl-18-hydroxy-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.0(4,6)]nonadec-7-en-14-yl)-carbamic acid tert-butyl ester；(4-cyclopropanesulfonylaminocarbonyl-18-hydroxy-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.0(4,6)]nonadec-7-en-14-yl)-carbamic acid tert-butyl ester；(4-cyclopropanesulfonylaminocarbonyl-18-hydroxy-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.04,6]nonadec-7-en-14-yl)-carbamic acid tert-butyl ester；tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl (2R,6S,13aS,14aR,16aS,Z)-14a-(cyclopropylsulfonylcarbamoyl)-2-hydroxy-5,16-dioxo-1,2,3,5,6,7,8, 9,10,11,13a,14,14a,15,16,16a-hexadecahydronaphthylcyclopropanoyl[e]pyrrolo[1,2-a][1,4]diazacyclopenta decyne-6-yl-carbamate化学式

CAS

790305-05-4

化学式

C₂₆H₄₀N₄O₈S

mdl

——

分子量

568.692

InChiKey

MXGKXZHTCMUVEE-JXUUZEIMSA-N

BEILSTEIN

——

EINECS

——

物化性质

密度：

1.37±0.1 g/cm3(Predicted)

计算性质

辛醇/水分配系数(LogP)：

1.6
重原子数：

39
可旋转键数：

6
环数：

4.0
sp3杂化的碳原子比例：

0.77
拓扑面积：

180
氢给体数：

4
氢受体数：

8

安全信息

危险性防范说明：

P261,P305+P351+P338
危险性描述：

H302,H315,H319,H335

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
——	(1R,2S)-ethyl 1-((2S,4R)-1-((S)-2-(((tert-butoxy)carbonyl)amino)non-8-enoyl)-4-hydroxypyrrolidine-2-carboxamido)-2-vinylcyclopropanecarboxylate	552335-45-2	C₂₅H₃₉N₃O₇	493.601
——	(1R,2S)-ethyl 1-((2S,4R)-1-((S)-2-(((tert-butoxy)carbonyl)amino)non-8-enoyl)-4-hydroxypyrrolidine-2-carboxamido)-2-vinylcyclopropanecarboxylate	552335-44-1	C₂₇H₄₃N₃O₇	521.654
——	1-{[1-(2-tert-butoxycarbonylamino-non-8-enoyl)-4-(tert-butyl-dimethyl-silanyloxy)-pyrrolidine-2-carbonyl]-amino}-2-vinylcyclopropanecarboxylic acid ethyl ester	790305-01-0	C₃₃H₅₇N₃O₇Si	635.917
——	(2S,4R)-tert-butyl 2-((trans)-1-(ethoxycarbonyl)-2-vinylcyclopropylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate	669008-08-6	C₁₈H₂₈N₂O₆	368.43
——	1-(2(S)-tert-Butoxycarbonylamino-non-8-enoyl)-4(R)-hydroxy-pyrrolidine-2(S)-carboxylic acid methyl ester	552335-43-0	C₂₀H₃₄N₂O₆	398.5
(4R)-1-[(2S)-2-[[叔丁氧羰基]氨基]-1-氧代-8-壬烯基]-4-羟基-L-脯氨酸	1-(2(S)-tert-butoxycarbonylamino-8-nonenoyl)-4(R)-hydroxy-pyrrolidine-2(S)-carboxylic acid	552335-47-4	C₁₉H₃₂N₂O₆	384.473
——	(1R,2S)-1-[(2S,4R)-(4-hydroxy-pyrrolidine-2-carbonyl)-amino]-2-vinyl-cyclopropanecarboxylic acid ethyl ester	862119-83-3	C₁₃H₂₀N₂O₄	268.313

下游产品

中文名称	英文名称	CAS号	化学式	分子量
——	tert-butyl (6S,13aS,14aR,16aS,Z)-14a-(cyclopropylsulfonylcarbamoyl)-2,5,16-trioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-ylcarbamate	1029259-73-1	C₂₆H₃₈N₄O₈S	566.676
——	(1S,4R,6S,14S,18R)-5-amino-1,3-dihydro-isoindole-2-carboxylic acid 14-tert-butoxycarbonylamino-4-cyclopropanesulfonylaminocarbonyl-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.0^4,6]nonadec-7-en-18-yl ester	1439897-68-3	C₃₅H₄₈N₆O₉S	728.867
——	[4-cyclopropanesulfonylaminocarbonyl-18-(6-methoxy-isoquinolin-1-yloxy)-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.0(4.6)]nonadec-7-en-14-yl]-carbamic acid tert-butyl ester	790304-17-5	C₃₆H₄₇N₅O₉S	725.863
——	tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-18-phenyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate	1029259-57-1	C₃₂H₄₄N₄O₈S	644.789
——	tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-hydroxy-2,15-dioxo-18-(4-phenylphenyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate	1029259-59-3	C₃₈H₄₈N₄O₈S	720.887
——	tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(3-bromo-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate	1421605-14-2	C₄₁H₄₆BrN₅O₉S	864.814
——	tert-butyl (2R,6S,13aS,14aR,16aS,Z)-14a-(cyclopropylsulfonylcarbamoyl)-2-(2-(4-cyclopropylthiazol-2-yl)-7-methoxy-8-methylquinolin-4-yloxy)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-ylcarbamate	1237745-89-9	C₄₃H₅₄N₆O₉S₂	863.069
——	t-butyl (2R,6S,13aS,14aR,16aS,Z)-2-(8-chloro-2-(4-trifluoromethylthiazol-2-yl)-7-methoxyquinolin-4-yloxy)-14a-(cyclopropylsulfonylcarbamoyl)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-ylcarbamate	1237745-92-4	C₄₀H₄₆ClF₃N₆O₉S₂	911.42
——	N-((2R,6S,13aS,14aR,16aS,Z)-2-(3-(benzofuran-2-yl)quinoxalin-2-yloxy)-14a-(cyclopropylsulfonylcarbamoyl)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl)-5-methylisoxazole-3-carboxamide	——	C₄₂H₄₃N₇O₉S	821.911

反应信息

作为反应物：

描述：

tert-butyl (2R,6S,13aS,14aR,16aS,Z)-14a-(cyclopropylsulfonylcarbamoyl)-2-hydroxy-5,16-dioxo-1,2,3,5,6,7,8, 9,10,11,13a,14,14a,15,16,16a-hexadecahydronaphthylcyclopropanoyl[e]pyrrolo[1,2-a][1,4]diazacyclopenta decyne-6-yl-carbamate 在戴斯-马丁氧化剂作用下，以二氯甲烷为溶剂，反应 3.0h，以67%的产率得到tert-butyl (6S,13aS,14aR,16aS,Z)-14a-(cyclopropylsulfonylcarbamoyl)-2,5,16-trioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-ylcarbamate

参考文献：

名称：

WO2008/64057

摘要：

公开号：
作为产物：

描述：

Boc-L-羟脯氨酸在 tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene](benzylidene)Ru(II) dichloride 咪唑、盐酸、 4-二甲氨基吡啶、 lithium hydroxide 、四丁基氟化铵、水、 N,N-二异丙基乙胺、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 、 N,N'-羰基二咪唑作用下，以四氢呋喃、 1,4-二氧六环、甲醇、二氯甲烷、 1,2-二氯乙烷、 N,N-二甲基甲酰胺为溶剂，反应 90.75h，生成 tert-butyl (2R,6S,13aS,14aR,16aS,Z)-14a-(cyclopropylsulfonylcarbamoyl)-2-hydroxy-5,16-dioxo-1,2,3,5,6,7,8, 9,10,11,13a,14,14a,15,16,16a-hexadecahydronaphthylcyclopropanoyl[e]pyrrolo[1,2-a][1,4]diazacyclopenta decyne-6-yl-carbamate

参考文献：

名称：

[EN] MACROCYCLIC CARBOXYLIC ACIDS AND ACYLSULFONAMIDES AS INHIBITORS OF HCV REPLICATION
[FR] ACYLSULFONAMIDES ET ACIDES CARBOXYLIQUES MACROCYCLIQUES UTILISES EN TANT QU'INHIBITEURS DE LA REPLICATION DU VIRUS DE L'HEPATITE C

摘要：

公开号：

WO2005037214A3

点击查看最新优质反应信息

文献信息

Inhibitors of Hepatitis C Virus

申请人：D'Andrea Stanley

公开号：US20080107625A1

公开（公告）日：2008-05-08

Macrocyclic peptides are disclosed having the general formula: wherein R 3 , R 3 ′, R 4 , R 6 , R′, X, Q and W are described. Compositions comprising the compounds and methods for using the compounds to inhibit HCV are also disclosed.

揭示了具有一般公式的大环肽：其中描述了R3、R3'、R4、R6、R'、X、Q和W。还公开了包含这些化合物的组合物以及使用这些化合物抑制HCV的方法。
Hepatitis C virus inhibitors

申请人：D'Andrea Stanley

公开号：US20070099825A1

公开（公告）日：2007-05-03

Macrocyclic peptides are disclosed having the general formula: wherein R′, R 3 , R 3′ , R 4 , R 6 , X, Q, and W are described. Compositions comprising the compounds and methods for using the compounds to inhibit HCV are also disclosed.

大环肽被公开，具有一般的公式：其中R'，R3，R3'，R4，R6，X，Q和W被描述。还公开了包含该化合物的组合物以及使用该化合物抑制HCV的方法。
COMPOUNDS

申请人：COOPER JOEL

公开号：US20100196321A1

公开（公告）日：2010-08-05

The present invention features compounds of Formula (I) and (Ia), pharmaceutical compositions and use in the treatment of viral disease:

这项发明涉及Formula (I)和(Ia)的化合物，药物组合物以及在治疗病毒性疾病中的应用。
NOVEL MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS REPLICATION

申请人：Seiwert Scott D.

公开号：US20090269305A1

公开（公告）日：2009-10-29

The embodiments provide compounds of the general Formulae I, II, III, IV, V, VI, VII, and X, as well as compositions, including pharmaceutical compositions, comprising a subject compound. The embodiments further provide treatment methods, including methods of treating a hepatitis C virus infection and methods of treating liver fibrosis, the methods generally involving administering to an individual in need thereof an effective amount of a subject compound or composition.

该实施例提供了一般式I、II、III、IV、V、VI、VII和X的化合物，以及包括药物组合物在内的组合物，其中包括一种主体化合物。该实施例还提供了治疗方法，包括治疗丙型肝炎病毒感染的方法和治疗肝纤维化的方法，这些方法通常涉及向需要的个体施用一种主体化合物或组合物的有效量。
HCV Protease Inhibitors

申请人：Shanghai Tangrun Pharmaceuticals, Co., Ltd.

公开号：US20140163219A1

公开（公告）日：2014-06-12

A compound of general formula (I); A is O, S, CH, NH or NR′, when O links with Z 3 , Z 1 is N or CR Z1 , Z 2 is CR Z2 , when Z 1 links with O, Z 2 is CH, Z 3 is C—Ar; Ra, Rb, Rc and Rd independently is H, OH, halogen or —Y 1 —R m ; A 1 is NH or CH 2 ; R 1 ′ is alkyl, aryl, cycloalkyl, heterocycloalkyl or heteroaryl; A 2 is N, O or linking bond; R 1 is hydrogen, or, R 1 linking covalently with R 3 forms C 5 -C 9 saturated or unsaturated hydrocarbon chain substituted by O or N; R 3 is alkyl, cycloalkyl, heterocycloalkyl, alkyl substituted by cycloalkyl etc; R 4 is alkoxy-CO, alkyl-NHCO, (alkyl) 2 NCO, or formyl substituted by aryl, cycloalkyl, heterocycloalkyl.

通用式(I)的化合物；A为O、S、CH、NH或NR′，当O与Z3连接时，Z1为N或CRZ1，Z2为CRZ2，当Z1与O连接时，Z2为CH，Z3为C—Ar；Ra、Rb、Rc和Rd独立地为H、OH、卤素或—Y1—Rm；A1为NH或CH2；R1′为烷基、芳基、环烷基、杂环烷基或杂芳基；A2为N、O或连接键；R1为氢，或者R1与R3共价连接形成由O或N取代的C5-C9饱和或不饱和碳氢链；R3为烷基、环烷基、杂环烷基、烷基取代的环烷基等；R4为烷氧基-CO、烷基-NHCO、(烷基)2NCO，或者被芳基、环烷基、杂环烷基取代的甲酰基。