HRID1119596

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6344

Dichloromethane

CH2Cl2

HCID7755

Pentanoic acid, 3-methyl-

C6H12O2

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID160435

Methanediimine

CH2N2

结构：Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(N3CCNCC3)nc2)cc1

HCID68537984

未命名化合物

PRODUCTS

生成物

结构：CCC(C)CC(=O)N1CCN(c2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cn2)CC1

HCID68540026

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f48490403a9f4120b6cf78201a1633c6
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

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