HRID199506

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6344

Dichloromethane

CH2Cl2

HCID7914

Isopropyl ether

C6H14O

HCID24386

Thionyl chloride

Cl2OS

HCID77802

Benzenemethanamine, 3-chloro-

C7H8ClN

结构：CC(CN1CCCC1)N1c2ccccc2Sc2ccc(C(=O)O)cc21

HCID14536637

未命名化合物

PRODUCTS

生成物

结构：CC(CN1CCCC1)N1c2ccccc2Sc2ccc(C(=O)NCc3cccc(Cl)c3)cc21

HCID15925380

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b38fdd51b2dc49fd8c14eb3e3a98a8d3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:40](=[O:41])([OH:42])[O-:43].[CH2:45]([Cl:46])[Cl:47].[CH:48]([O:49][CH:50]([CH3:51])[CH3:52])([CH3:53])[CH3:54].[Cl:31][c:32]1[cH:33][c:34]([CH2:35][NH2:36])[cH:37][cH:38][cH:39]1.[ClH:5].[N:6]1([CH2:11][CH:12]([CH3:13])[N:14]2[c:15]3[cH:16][cH:17][cH:18][cH:19][c:20]3[S:21][c:22]3[cH:23][cH:24][c:25]([C:28](=[O:29])[OH:30])[cH:26][c:27]32)[CH2:7][CH2:8][CH2:9][CH2:10]1.[Na+:44].[S:1]([Cl:2])([Cl:3])=[O:4]>>[N:6]1([CH2:11][CH:12]([CH3:13])[N:14]2[c:15]3[cH:16][cH:17][cH:18][cH:19][c:20]3[S:21][c:22]3[cH:23][cH:24][c:25]([C:28](=[O:30])[NH:36][CH2:35][c:34]4[cH:33][c:32]([Cl:31])[cH:39][cH:38][cH:37]4)[cH:26][c:27]32)[CH2:7][CH2:8][CH2:9][CH2:10]1