HRID690021

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID241

Benzene

C6H6

HCID6342

Acetonitrile

C2H3N

HCID8471

Triethylamine

C6H15N

HCID24386

Thionyl chloride

Cl2OS

HCID4836159

1-OXO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID

C10H9NO3

HCID20041315

未命名化合物

HCID178467872

未命名化合物

PRODUCTS

生成物

结构：CC(=O)CCC(=S)N1C(=O)c2ccccc2CC1C(=O)O

HCID20269554

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b2b0c99fc4f543e5891c2e4449a43769
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[C:15]([CH3:16])(=[O:17])[CH2:18][CH2:19][C:20](=[S:21])[Cl:22].[C:27]([CH2:28][CH2:29][C:30]([OH:31])=[S:32])(=[O:33])[CH3:34].[CH2:44]([N:45]([CH2:46][CH3:47])[CH2:48][CH3:49])[CH3:50].[CH3:35][C:36]#[N:37].[O:1]=[C:2]1[NH:3][CH:4]([C:12](=[O:13])[OH:14])[CH2:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]21.[S:23]([Cl:24])([Cl:25])=[O:26].[cH:38]1[cH:39][cH:40][cH:41][cH:42][cH:43]1>>[O:1]=[C:2]1[N:3]([C:20]([CH2:19][CH2:18][C:15]([CH3:16])=[O:17])=[S:21])[CH:4]([C:12](=[O:13])[OH:14])[CH2:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]21