HRID155791

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID784

Hydrogen peroxide

H2O2

HCID887

Methanol

CH4O

HCID961

Hydroxide

HO-

HCID8857

Ethyl acetate

C4H8O2

结构：CC(C)(C)n1c(-c2cc(C#N)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21

HCID53237605

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)n1c(-c2cc(C(N)=O)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21

HCID58541896

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-096e793786fb4266a86f1291a7c176ff
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH3:38][OH:39].[CH3:40][CH2:41][O:42][C:43]([CH3:44])=[O:45].[NH2:1][c:2]1[n:3][cH:4][c:5](-[c:8]2[cH:9][c:10]3[c:11]([n:12]([C:28]([CH3:29])([CH3:30])[CH3:31])[c:13](-[c:15]4[cH:16][c:17]([C:18]#[N:19])[cH:20][cH:21][c:22]4-[n:23]4[n:24][cH:25][n:26][cH:27]4)[n:14]3)[cH:32][cH:33]2)[cH:6][n:7]1.[NH4+:35].[OH-:34].[OH:36][OH:37]>>[NH2:1][c:2]1[n:3][cH:4][c:5](-[c:8]2[cH:9][c:10]3[c:11]([n:12]([C:28]([CH3:29])([CH3:30])[CH3:31])[c:13](-[c:15]4[cH:16][c:17]([C:18]([NH2:19])=[O:34])[cH:20][cH:21][c:22]4-[n:23]4[n:24][cH:25][n:26][cH:27]4)[n:14]3)[cH:32][cH:33]2)[cH:6][n:7]1