HRID300268

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

HCID6342

Acetonitrile

C2H3N

HCID30165

Iodide ion

I-

HCID81531

Diisopropylethylamine

C8H19N

结构：CC(C)(C)OC(=O)n1c(CNC2CCCc3cccnc32)nc2ccccc21

HCID21985081

未命名化合物

HCID71438464

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)NCC=CCN(Cc1nc2ccccc2n1C(=O)OC(C)(C)C)C1CCCc2cccnc21

HCID69294002

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-915308b022cc4a2cb31fbca2758b55c4
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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