HRID2145811

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6342

Acetonitrile

C2H3N

HCID6344

Dichloromethane

CH2Cl2

HCID8471

Triethylamine

C6H15N

HCID24841

Hydrogen iodide

结构：COc1ccc(-n2cnnn2)cc1C(=O)N1CCC(CCOS(C)(=O)=O)(c2ccccc2)C1

HCID18464811

未命名化合物

HCID18464903

2-(1,4-Diazepan-1-yl)-1-[(4-fluorophenyl)methyl]-1H-benzimidazole

C19H21FN4

PRODUCTS

生成物

结构：COc1ccc(-n2cnnn2)cc1C(=O)N1CCC(CCN2CCCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)(c2ccccc2)C1

HCID18464559

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ea3af67fe3274c19ad8e23cab684e04e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[N:7]2[CH2:8][C:9]([CH2:12][CH2:13][O:14][S:15]([CH3:16])(=[O:17])=[O:18])([c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[CH2:10][CH2:11]2)[cH:25][c:26](-[n:29]2[n:30][n:31][n:32][cH:33]2)[cH:27][cH:28]1.[CH3:59][CH2:60][N:61]([CH2:62][CH3:63])[CH2:64][CH3:65].[CH3:66][C:67]#[N:68].[Cl:69][CH2:70][Cl:71].[F:35][c:36]1[cH:37][cH:38][c:39]([CH2:40][n:41]2[c:42]([N:50]3[CH2:51][CH2:52][NH:53][CH2:54][CH2:55][CH2:56]3)[n:43][c:44]3[c:45]2[cH:46][cH:47][cH:48][cH:49]3)[cH:57][cH:58]1.[IH:34]>>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[N:7]2[CH2:8][C:9]([CH2:12][CH2:13][N:53]3[CH2:52][CH2:51][N:50]([c:42]4[n:41]([CH2:40][c:39]5[cH:38][cH:37][c:36]([F:35])[cH:58][cH:57]5)[c:45]5[c:44]([n:43]4)[cH:49][cH:48][cH:47][cH:46]5)[CH2:56][CH2:55][CH2:54]3)([c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[CH2:10][CH2:11]2)[cH:25][c:26](-[n:29]2[n:30][n:31][n:32][cH:33]2)[cH:27][cH:28]1