HRID1119637

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID3019305

1-(4-Fluorobenzyl)-1H-benzimidazol-2-amine

C14H12FN3

HCID12666086

Ethyl 4-oxoazepane-1-carboxylate

C9H15NO3

PRODUCTS

生成物

结构：CCOC(=O)N1CCCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1

HCID15037357

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b5e5ac3975784047a28df81a4b826fa9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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