HRID2318397

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID8471

Triethylamine

C6H15N

HCID9740

Cyanoacetic acid

C3H3NO2

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

结构：CC(C)(C)OC(=O)NC1CCCN(c2c(Br)cnc3[nH]cc(N)c23)C1

HCID60205580

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)NC1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)CC#N)c23)C1

HCID60205609

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-eeecdbfb4c2145fd9dce9a111e9a2ab4
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

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