HRID1148281

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID7912

Diisopropylamine

C6H15N

HCID8028

Tetrahydrofuran

C4H8O

HCID8058

n-Hexane

C6H14

结构：Cc1cc(C)c2c(C#N)cn(C3CCCc4ccccc43)c2n1

HCID69064518

未命名化合物

HCID178418339

Butyllithium

C4H9Li

PRODUCTS

生成物

结构：Cc1cc(C)c2c(C#N)c(C=O)n(C3CCCc4ccccc43)c2n1

HCID23074614

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4562e4a0c2ee4c03b2be8dc49650d2f3
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

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