HRID315950

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID241

Benzene

C6H6

HCID8471

Triethylamine

C6H15N

HCID99452

Ethanone, 1-(4-isocyanatophenyl)-

C9H7NO2

结构：CC(C)(C)OC(=O)NCCCN1C(=O)c2cc(N)ccc2CC1c1ccc(C#N)cc1

HCID86669320

未命名化合物

PRODUCTS

生成物

结构：CC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(CCCNC(=O)OC(C)(C)C)C(c2ccc(C#N)cc2)C3)cc1

HCID86669321

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d99bb6a01b4f40178ec153ca3c0e3aec
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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