HRID2312127

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID1140

Toluene

C7H8

HCID12454157

Phenylacetyl isothiocyanate

C9H7NOS

结构：Cn1cnc(-c2cc3nccc(Nc4ccc(N)cc4F)c3s2)c1

HCID59457742

未命名化合物

PRODUCTS

生成物

结构：Cn1cnc(-c2cc3nccc(Nc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1

HCID16718549

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1f688c8b11454d6cb57bf6c817e138fb
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

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