HRID191571

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID3776

Isopropanol

C3H8O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6344

Dichloromethane

CH2Cl2

HCID8058

n-Hexane

C6H14

HCID9708

3-Chloro-4-fluoroaniline

C6H5ClFN

HCID24386

Thionyl chloride

Cl2OS

结构：O=c1[nH]cnc2cc(Cl)c([N+](=O)[O-])cc12

HCID135687504

7-Chloro-6-nitroquinazolin-4(1H)-one

C8H4ClN3O3

结构：O=c1[nH]cnc2c([N+](=O)[O-])c(Cl)ccc12

HCID135738674

7-Chloro-8-nitro-4(3H)-quinazolinone

C8H4ClN3O3

PRODUCTS

生成物

结构：O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1Cl

HCID21847817

7-Chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine

C14H7Cl2FN4O2

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d6e16630104746b5a481e501faed704c
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

[CH3:48][CH2:49][CH2:50][CH2:51][CH2:52][CH3:53].[CH:44]([OH:45])([CH3:46])[CH3:47].[Cl:16][c:17]1[c:18]([N+:19]([O-:20])=[O:21])[c:22]2[c:23]([c:24](=[O:25])[nH:26][cH:27][n:28]2)[cH:29][cH:30]1.[Cl:1][c:2]1[c:3]([N+:13](=[O:14])[O-:15])[cH:4][c:5]2[c:6](=[O:12])[nH:7][cH:8][n:9][c:10]2[cH:11]1.[Cl:35][c:36]1[cH:37][c:38]([NH2:39])[cH:40][cH:41][c:42]1[F:43].[Cl:54][CH2:55][Cl:56].[O:57]=[CH:58][N:59]([CH3:60])[CH3:61].[S:31]([Cl:32])([Cl:33])=[O:34]>>[Cl:1][c:2]1[c:3]([N+:13](=[O:14])[O-:15])[cH:4][c:5]2[c:6]([NH:39][c:38]3[cH:37][c:36]([Cl:35])[c:42]([F:43])[cH:41][cH:40]3)[n:7][cH:8][n:9][c:10]2[cH:11]1