HRID291328

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID1176

Urea

CH4N2O

HCID229163

4-Methylnicotinic acid

C7H7NO2

结构：COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4)cn2)cc1

HCID45258862

未命名化合物

HCID56972667

3-Isocyanato-4-methylpyridine

C7H6N2O

PRODUCTS

生成物

结构：COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4C(=O)Nc3cnccc3C)cn2)cc1

HCID67386250

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e6787acd823346ebaa7c8590deace414
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

[CH3:1][c:2]1[c:3]([C:4]([OH:5])=[O:6])[cH:7][n:8][cH:9][cH:10]1.[CH3:21][O:22][c:23]1[cH:24][cH:25][c:26]([CH2:27][N:28]([c:29]2[n:30][cH:31][c:32](-[c:35]3[c:36]4[c:37]([n:38][c:39]([N:41]5[CH2:42][CH2:43][O:44][CH2:45][CH2:46]5)[n:40]3)[NH:47][CH2:48][CH2:49]4)[cH:33][n:34]2)[CH2:50][c:51]2[cH:52][cH:53][c:54]([O:57][CH3:58])[cH:55][cH:56]2)[cH:59][cH:60]1.[N:11](=[C:12]=[O:13])[c:14]1[cH:15][n:16][cH:17][cH:18][c:19]1[CH3:20].[NH2:61][C:62](=[O:63])[NH2:64]>>[NH:11]([C:12](=[O:13])[N:47]1[c:37]2[c:36]([c:35](-[c:32]3[cH:31][n:30][c:29]([N:28]([CH2:27][c:26]4[cH:25][cH:24][c:23]([O:22][CH3:21])[cH:60][cH:59]4)[CH2:50][c:51]4[cH:52][cH:53][c:54]([O:57][CH3:58])[cH:55][cH:56]4)[n:34][cH:33]3)[n:40][c:39]([N:41]3[CH2:42][CH2:43][O:44][CH2:45][CH2:46]3)[n:38]2)[CH2:49][CH2:48]1)[c:14]1[cH:15][n:16][cH:17][cH:18][c:19]1[CH3:20]