HRID202496

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

HCID1810216

3-Isoxazolamine

C3H4N2O

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)Nc3ccon3)cc2)nc2c1CCN(c1ncccn1)C2

HCID67176687

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b67b22da5b594c28b2e645718ebadf1b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[CH2:31]1[O:32][CH2:33][CH2:34][O:35][CH2:36]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].[CH3:54][c:55]1[cH:56][cH:57][cH:58][cH:59][cH:60]1.[Cl:44][C:45]([Cl:46])=[O:47].[NH2:48][c:49]1[n:50][o:51][cH:52][cH:53]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]([NH:18][C:45](=[O:47])[NH:48][c:49]4[n:50][o:51][cH:52][cH:53]4)[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