HRID283288

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID6568

2-Butanol

C4H10O

HCID6569

Methyl ethyl ketone

C4H8O

HCID8342

Dichlone

C10H4Cl2O2

结构：CC(C)(C)c1cc(-n2nc3ccccc3[n+]2[O-])c(O)c(C(C)(c2ccccc2)c2ccccc2)c1

HCID70118378

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(c2ccccc2)c2ccccc2)c1

HCID12010653

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a5a72ad4b5f748fc9d7e89d2c14d5556
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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