HRID304516

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID1140

Toluene

C7H8

HCID6371

Phosgene

CCl2O

HCID8471

Triethylamine

C6H15N

HCID31275

1,4-Dioxane

C4H8O2

HCID136274

Ethylamine, 2,2-difluoro-

C2H5F2N

结构：CC1COCCN1c1nc(-c2ccc(N)cc2)nc2c1CCN(c1ncccn1)C2

HCID67176516

未命名化合物

PRODUCTS

生成物

结构：CC1COCCN1c1nc(-c2ccc(NC(=O)NCC(F)F)cc2)nc2c1CCN(c1ncccn1)C2

HCID87299135

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cc66f75af0c5406ba4f2c0ff63be9f65
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

[CH2:31]1[CH2:35][O:34][CH2:33][CH2:32][O:36]1.[CH3:1][CH:2]1[CH2:3][O:4][CH2:5][CH2:6][N:7]1[c:8]1[c:9]2[c:10]([n:11][c:12](-[c:14]3[cH:15][cH:16][c:17]([NH2:18])[cH:19][cH:20]3)[n:13]1)[CH2:21][N:22]([c:25]1[n:26][cH:27][cH:28][cH:29][n:30]1)[CH2:23][CH2:24]2.[CH3:37][CH2:38][N:39]([CH2:40][CH3:41])[CH2:42][CH3:43].[CH3:53][c:54]1[cH:55][cH:56][cH:57][cH:58][cH:59]1.[Cl:44][C:45](=[O:46])[Cl:47].[F:48][CH:49]([CH2:50][NH2:51])[F:52]>>[CH3:1][CH:2]1[CH2:3][O:4][CH2:5][CH2:6][N:7]1[c:8]1[c:9]2[c:10]([n:11][c:12](-[c:14]3[cH:15][cH:16][c:17]([NH:18][C:31](=[O:36])[NH:51][CH2:50][CH:49]([F:48])[F:52])[cH:19][cH:20]3)[n:13]1)[CH2:21][N:22]([c:25]1[n:26][cH:27][cH:28][cH:29][n:30]1)[CH2:23][CH2:24]2