HRID167047

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID28123

Tetrahydroborate

H4B-

HCID28486

Lithium ion

Li+

结构：CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(-c2ccc(OC(C)(C)C(=O)OC)cc2)c2ncnn12

HCID67008821

未命名化合物

PRODUCTS

生成物

结构：CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(-c2ccc(OC(C)(C)CO)cc2)c2ncnn12

HCID67008810

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c0625fdbede148e089d2d4c3a5aae8b8
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[BH4-:43].[C:1](#[N:2])[c:3]1[c:4](-[c:9]2[cH:10][cH:11][c:12]([CH2:15][c:16]3[c:17](=[O:42])[n:18](-[c:28]4[cH:29][cH:30][c:31]([O:32][C:33]([C:34](=[O:35])[O:36][CH3:37])([CH3:38])[CH3:39])[cH:40][cH:41]4)[c:19]4[n:20]([c:21]3[CH2:22][CH2:23][CH3:24])[n:25][cH:26][n:27]4)[cH:13][cH:14]2)[cH:5][cH:6][cH:7][cH:8]1.[CH3:45][CH2:46][O:47][C:48](=[O:49])[CH3:50].[Cl-:51].[Li+:44].[NH4+:52].[O:53]1[CH2:54][CH2:55][CH2:56][CH2:57]1>>[C:1](#[N:2])[c:3]1[c:4](-[c:9]2[cH:10][cH:11][c:12]([CH2:15][c:16]3[c:17](=[O:42])[n:18](-[c:28]4[cH:29][cH:30][c:31]([O:32][C:33]([CH2:34][OH:35])([CH3:38])[CH3:39])[cH:40][cH:41]4)[c:19]4[n:20]([c:21]3[CH2:22][CH2:23][CH3:24])[n:25][cH:26][n:27]4)[cH:13][cH:14]2)[cH:5][cH:6][cH:7][cH:8]1