HRID1139581

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(-c2cc3c(cc2Br)C(F)(F)OC3(F)F)n1

HCID18691536

未命名化合物

PRODUCTS

生成物

结构：N#Cc1nn(-c2cc3c(cc2Br)C(F)(F)OC3(F)F)c(N)c1S(=O)C(F)(F)F

HCID18691524

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a48a6f3b43204881830511b4a2dc052c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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