HRID183178

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

HCID6493749

4-(2-(pyrrolidin-1-yl)ethoxy)aniline

C12H18N2O

结构：Cn1ccc2c(Nc3nc(On4nnc5ccccc54)ncc3C(N)=O)cccc21

HCID57472013

未命名化合物

PRODUCTS

生成物

结构：Cn1ccc2c(Nc3nc(Nc4ccc(OCCN5CCCC5)cc4)ncc3C(N)=O)cccc21

HCID44594662

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-29a648e7bbcf42e78dfe5a2838551228
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[CH3:58][N:59]1[CH2:60][CH2:61][CH2:62][C:63]1=[O:64].[N:31]1([CH2:36][CH2:37][O:38][c:39]2[cH:40][cH:41][c:42]([NH2:43])[cH:44][cH:45]2)[CH2:32][CH2:33][CH2:34][CH2:35]1.[OH2:46].[c:47]1([CH3:48])[cH:49][cH:50][c:51]([S:52]([OH:53])(=[O:54])=[O:55])[cH:56][cH:57]1.[n:1]1([O:2][c:11]2[n:12][cH:13][c:14]([C:28](=[O:29])[NH2:30])[c:15]([NH:17][c:18]3[c:19]4[cH:20][cH:21][n:22]([CH3:27])[c:23]4[cH:24][cH:25][cH:26]3)[n:16]2)[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[n:9][n:10]1>>[c:11]1([NH:43][c:42]2[cH:41][cH:40][c:39]([O:38][CH2:37][CH2:36][N:31]3[CH2:32][CH2:33][CH2:34][CH2:35]3)[cH:45][cH:44]2)[n:12][cH:13][c:14]([C:28](=[O:29])[NH2:30])[c:15]([NH:17][c:18]2[c:19]3[cH:20][cH:21][n:22]([CH3:27])[c:23]3[cH:24][cH:25][cH:26]2)[n:16]1