HRID1235354

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID19660

Carbonate

CO3-2

HCID21531

Triisopropyl orthoborate

C9H21BO3

HCID28486

Lithium ion

Li+

HCID2064111

1-methyl-1H-pyrrole-2-carbonitrile

C6H6N2

HCID5062348

未命名化合物

HCID11277567

未命名化合物

PRODUCTS

生成物

结构：CCC1(CC)OC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21

HCID11255323

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8458fe50a2f54052b578b300d04ae1bd
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[Br:30][c:31]1[cH:32][c:33]2[c:34]([cH:44][cH:45]1)[NH:35][C:36](=[O:43])[O:37][C:38]2([CH2:39][CH3:40])[CH2:41][CH3:42].[C:46](=[O:47])([O-:48])[O-:49].[CH2:54]1[O:55][CH2:56][CH2:57][CH2:58]1.[CH3:1][n:2]1[c:3]([C:7]#[N:8])[cH:4][cH:5][cH:6]1.[CH:22]([N-:23][CH:24]([CH3:25])[CH3:26])([CH3:27])[CH3:28].[CH:9]([O:10][B:11]([O:12][CH:13]([CH3:14])[CH3:15])[O:16][CH:17]([CH3:18])[CH3:19])([CH3:20])[CH3:21].[Cl-:52].[K+:50].[K+:51].[Li+:29].[NH4+:53].[OH2:59]>>[CH3:1][n:2]1[c:3]([C:7]#[N:8])[cH:4][cH:5][c:6]1-[c:31]1[cH:32][c:33]2[c:34]([cH:44][cH:45]1)[NH:35][C:36](=[O:43])[O:37][C:38]2([CH2:39][CH3:40])[CH2:41][CH3:42]