HRID2134059

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID813

Potassium cation

K+

HCID961

Hydroxide

HO-

HCID607923

1-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)ethanone

C13H14N2O

结构：O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cc(Br)ccc4O)ccc3c1)n2C1CCCCC1

HCID5275980

未命名化合物

PRODUCTS

生成物

结构：Cc1nn(-c2ccccc2)c(C)c1-c1ccc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2n1

HCID5276083

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0efa3545400b4b7ea79d72ca94e4ab9d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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