HRID212493

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID7504

Benzylamine

C7H9N

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID498716

未命名化合物

HCID86618609

未命名化合物

PRODUCTS

生成物

结构：CC1(C)CN(Cc2ccccc2)C(=O)N1c1nc(-c2ccc(C#N)cc2)cs1

HCID24783247

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5500f0ab2d4e4d74a14fb78cc3c197ea
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:32]([BH3-:33])#[N:34].[CH3:1][C:2]([CH:3]=[O:4])([CH3:5])[NH:6][c:7]1[s:8][cH:9][c:10](-[c:12]2[cH:13][cH:14][c:15]([C:16]#[N:17])[cH:18][cH:19]2)[n:11]1.[CH3:20][C:21]([OH:22])=[O:23].[CH3:36][OH:37].[CH3:38][CH2:39][O:40][C:41](=[O:42])[CH3:43].[NH2:24][CH2:25][c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1.[Na+:35].[O:44]1[CH2:45][CH2:46][CH2:47][CH2:48]1>>[CH3:1][C:2]1([CH3:5])[CH2:3][N:24]([CH2:25][c:26]2[cH:27][cH:28][cH:29][cH:30][cH:31]2)[C:21](=[O:23])[N:6]1[c:7]1[s:8][cH:9][c:10](-[c:12]2[cH:13][cH:14][c:15]([C:16]#[N:17])[cH:18][cH:19]2)[n:11]1