HRID1134155

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID241

Benzene

C6H6

HCID813

Potassium cation

K+

HCID961

Hydroxide

HO-

HCID16028

Tetrabutylammonium

C16H36N+

HCID61778

Bisulfate anion

HO4S-

HCID79177

Acetic acid, bromo-, 1,1-dimethylethyl ester

C6H11BrO2

结构：CC(C)N(CCCCO)c1cnc(-c2ccccc2)c(-c2ccccc2)n1

HCID18452655

未命名化合物

PRODUCTS

生成物

结构：CC(C)N(CCCCOCC(=O)OC(C)(C)C)c1cnc(-c2ccccc2)c(-c2ccccc2)n1

HCID69357196

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4c028aa797604b9bae6ec0d782820ac3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[Br:30][CH2:31][C:32](=[O:33])[O:34][C:35]([CH3:36])([CH3:37])[CH3:38].[CH2:50]([N+:51]([CH2:52][CH2:53][CH2:54][CH3:55])([CH2:56][CH2:57][CH2:58][CH3:59])[CH2:60][CH2:61][CH2:62][CH3:63])[CH2:64][CH2:65][CH3:66].[K+:29].[OH-:28].[S:45]([O-:46])([OH:47])(=[O:48])=[O:49].[c:1]1(-[c:7]2[n:8][cH:9][c:10]([N:19]([CH:20]([CH3:21])[CH3:22])[CH2:23][CH2:24][CH2:25][CH2:26][OH:27])[n:11][c:12]2-[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1.[cH:39]1[cH:40][cH:41][cH:42][cH:43][cH:44]1>>[c:1]1(-[c:7]2[n:8][cH:9][c:10]([N:19]([CH:20]([CH3:21])[CH3:22])[CH2:23][CH2:24][CH2:25][CH2:26][O:27][CH2:31][C:32](=[O:33])[O:34][C:35]([CH3:36])([CH3:37])[CH3:38])[n:11][c:12]2-[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[cH:2][cH:3][cH:4][cH:5][cH:6]1