HRID2159045

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID77802

Benzenemethanamine, 3-chloro-

C7H8ClN

结构：CS(=O)c1nccc(-c2n[nH]c3nc(NC4CCN(C(=O)OC(C)(C)C)CC4)ncc23)n1

HCID178504619

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCC(Nc2ncc3c(-c4ccnc(NCc5cccc(Cl)c5)n4)n[nH]c3n2)CC1

HCID178452083

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-12294dcfb1754a44a9bf2e3e2f382870
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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