HRID1570187

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID283

Formic acid, ion(1-)

CHO2-

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID23994

Zinc

结构：O=C(CC(C[N+](=O)[O-])(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(CN2C(=O)c3ccccc3C2=O)c(Br)c1

HCID86648070

未命名化合物

PRODUCTS

生成物

结构：O=C1c2ccccc2C(=O)N1Cc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br

HCID86648071

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-00ad8300dae940a982d214e9cb5f7d60
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[Br:1][c:2]1[c:3]([CH2:28][N:29]2[C:30](=[O:39])[c:31]3[c:32]([cH:35][cH:36][cH:37][cH:38]3)[C:33]2=[O:34])[cH:4][cH:5][c:6]([C:8]([CH2:9][C:10]([C:11]([F:12])([F:13])[F:14])([CH2:15][N+:16]([O-:18])=[O:27])[c:19]2[cH:20][c:21]([Cl:26])[cH:22][c:23]([Cl:25])[cH:24]2)=[O:17])[cH:7]1.[CH3:44][CH2:45][O:46][C:47](=[O:48])[CH3:49].[CH:40]([O-:41])=[O:42].[NH4+:43].[O:51]1[CH2:52][CH2:53][CH2:54][CH2:55]1.[OH2:50].[Zn:56]>>[Br:1][c:2]1[c:3]([CH2:28][N:29]2[C:30](=[O:39])[c:31]3[c:32]([cH:35][cH:36][cH:37][cH:38]3)[C:33]2=[O:34])[cH:4][cH:5][c:6]([C:8]2=[N:16][CH2:15][C:10]([C:11]([F:12])([F:13])[F:14])([c:19]3[cH:20][c:21]([Cl:26])[cH:22][c:23]([Cl:25])[cH:24]3)[CH2:9]2)[cH:7]1