HRID2321430

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID8471

Triethylamine

C6H15N

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID43236672

未命名化合物

HCID66980943

未命名化合物

PRODUCTS

生成物

结构：Cc1c(NC(C(=O)NNC(=O)c2ccc(-n3cccn3)cc2)C(C)O)ccc(C#N)c1Cl

HCID178430586

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c231c97b34744eaf8b7cc02e65862b24
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[CH2:52]1[O:53][CH2:54][CH2:55][CH2:56]1.[CH3:45][CH2:46][N:47]([CH2:48][CH3:49])[CH2:50][CH3:51].[Cl:1][c:2]1[c:3]([CH3:18])[c:4]([NH:10][CH:11]([C:12](=[O:13])[OH:14])[CH:15]([CH3:16])[OH:17])[cH:5][cH:6][c:7]1[C:8]#[N:9].[OH2:34].[OH:35][n:36]1[c:37]2[cH:38][cH:39][cH:40][cH:41][c:42]2[n:43][n:44]1.[n:19]1(-[c:24]2[cH:25][cH:26][c:27]([C:28](=[O:29])[NH:30][NH2:31])[cH:32][cH:33]2)[n:20][cH:21][cH:22][cH:23]1>>[Cl:1][c:2]1[c:3]([CH3:18])[c:4]([NH:10][CH:11]([C:12](=[O:14])[NH:31][NH:30][C:28]([c:27]2[cH:26][cH:25][c:24](-[n:19]3[n:20][cH:21][cH:22][cH:23]3)[cH:33][cH:32]2)=[O:29])[CH:15]([CH3:16])[OH:17])[cH:5][cH:6][c:7]1[C:8]#[N:9]