HRID697322

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID6342

Acetonitrile

C2H3N

HCID8471

Triethylamine

C6H15N

HCID142157

4-Chloro-2-methylphenyl isocyanate

C8H6ClNO

结构：Cc1ncc2n1C(=O)N(C1CCN(C(=O)C(N)c3ccccc3)CC1)C2

HCID23138096

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(Cl)ccc1NC(=O)NC(C(=O)N1CCC(N2Cc3cnc(C)n3C2=O)CC1)c1ccccc1

HCID23138117

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-49392fa0553743bd892ff2bcdf6e889c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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