HRID2135452

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID259

Bromide

Br-

2 次

HCID313

Hydrochloric Acid

ClH

HCID6342

Acetonitrile

C2H3N

HCID8058

n-Hexane

C6H14

HCID8857

Ethyl acetate

C4H8O2

HCID11776

Triphenylphosphine

C18H15P

HCID81531

Diisopropylethylamine

C8H19N

HCID11469118

未命名化合物

HCID11571972

Methyl α-amino-2-chlorobenzeneacetate

C9H10ClNO2

PRODUCTS

生成物

HCID2806

(+/-)-Clopidogrel

C16H16ClNO2S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fe9f755b5c6b46faacb41f3c161f0770
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[Br-:1].[Br-:2].[CH3:32][O:33][C:34]([CH:35]([NH2:36])[c:37]1[c:38]([Cl:43])[cH:39][cH:40][cH:41][cH:42]1)=[O:44].[CH3:54][C:55]#[N:56].[CH3:57][CH2:58][CH2:59][CH2:60][CH2:61][CH3:62].[CH3:63][CH2:64][O:65][C:66](=[O:67])[CH3:68].[CH:45]([N:46]([CH:47]([CH3:48])[CH3:49])[CH2:50][CH3:51])([CH3:52])[CH3:53].[ClH:31].[c:3]1([P:4]([c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18][cH:19][cH:20][cH:21]1.[s:22]1[cH:23][cH:24][c:25]2[c:30]1[CH2:29][CH2:28][O:27][CH2:26]2>>[s:22]1[cH:23][cH:24][c:25]2[c:30]1[CH2:29][CH2:28][N:36]([CH:35]([C:34]([O:33][CH3:32])=[O:44])[c:37]1[c:38]([Cl:43])[cH:39][cH:40][cH:41][cH:42]1)[CH2:26]2