HRID102773

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID674

Dimethylamine

C2H7N

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID24386

Thionyl chloride

Cl2OS

HCID3084598

未命名化合物

结构：N#Cc1cc(N)n(-c2c(Cl)cc3c(c2Cl)OC(F)(F)C3(F)F)n1

HCID18691512

未命名化合物

PRODUCTS

生成物

结构：N#Cc1nn(-c2c(Cl)cc3c(c2Cl)OC(F)(F)C3(F)F)c(N)c1SC(F)(F)F

HCID18691521

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-abe17ef4371a4063bd8ec2c241e3afe0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[CH3:43][NH:44][CH3:45].[CH3:50][c:51]1[cH:52][cH:53][cH:54][cH:55][cH:56]1.[F:24][C:25]([S:26]([O-:27])=[O:28])([F:29])[F:30].[NH2:1][c:2]1[cH:3][c:4]([C:22]#[N:23])[n:5][n:6]1-[c:7]1[c:8]([Cl:21])[c:9]2[c:10]([cH:18][c:19]1[Cl:20])[C:11]([F:16])([F:17])[C:12]([F:14])([F:15])[O:13]2.[Na+:31].[OH2:57].[OH:32][S:33]([c:34]1[cH:35][cH:36][c:37]([CH3:38])[cH:39][cH:40]1)(=[O:41])=[O:42].[S:46]([Cl:47])([Cl:48])=[O:49]>>[NH2:1][c:2]1[c:3]([S:26][C:25]([F:24])([F:29])[F:30])[c:4]([C:22]#[N:23])[n:5][n:6]1-[c:7]1[c:8]([Cl:21])[c:9]2[c:10]([cH:18][c:19]1[Cl:20])[C:11]([F:16])([F:17])[C:12]([F:14])([F:15])[O:13]2