HRID2322402

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6344

Dichloromethane

CH2Cl2

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID160435

Methanediimine

CH2N2

HCID2735588

2-Bromo-3-methylbenzoic acid

C8H7BrO2

结构：CC(=O)N1CCC(C(=O)N(CCCN2CC3CNCC3C2)c2ccc(C)c(Cl)c2)CC1

HCID58782555

未命名化合物

PRODUCTS

生成物

结构：CC(=O)N1CCC(C(=O)N(CCCN2CC3CN(C(=O)c4cccc(C)c4Br)CC3C2)c2ccc(C)c(Cl)c2)CC1

HCID58782507

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4e66572fd4d34a1791399086ab96c49c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[Br:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][cH:8][cH:9][c:10]1[CH3:11].[CH:56]([N:57]([CH2:58][CH3:59])[CH:60]([CH3:61])[CH3:62])([CH3:63])[CH3:64].[Cl:25][c:26]1[cH:27][c:28]([N:33]([C:34](=[O:35])[CH:36]2[CH2:37][CH2:38][N:39]([C:42]([CH3:43])=[O:44])[CH2:40][CH2:41]2)[CH2:45][CH2:46][CH2:47][N:48]2[CH2:49][CH:50]3[CH2:51][NH:52][CH2:53][CH:54]3[CH2:55]2)[cH:29][cH:30][c:31]1[CH3:32].[Cl:65][CH2:66][Cl:67].[NH:12]=[C:13]=[NH:14].[O:68]=[CH:69][N:70]([CH3:71])[CH3:72].[OH:15][n:16]1[c:17]2[c:18]([cH:19][cH:20][cH:21][cH:22]2)[n:23][n:24]1>>[Br:1][c:2]1[c:3]([C:4](=[O:6])[N:52]2[CH2:51][CH:50]3[CH2:49][N:48]([CH2:47][CH2:46][CH2:45][N:33]([c:28]4[cH:27][c:26]([Cl:25])[c:31]([CH3:32])[cH:30][cH:29]4)[C:34](=[O:35])[CH:36]4[CH2:37][CH2:38][N:39]([C:42]([CH3:43])=[O:44])[CH2:40][CH2:41]4)[CH2:55][CH:54]3[CH2:53]2)[cH:7][cH:8][cH:9][c:10]1[CH3:11]