HRID1146345

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID222

Ammonia gas

H3N

HCID887

Methanol

CH4O

HCID6344

Dichloromethane

CH2Cl2

HCID8028

Tetrahydrofuran

C4H8O

HCID9483

3-(Trifluoromethyl)phenyl isocyanate

C8H4F3NO

HCID81531

Diisopropylethylamine

C8H19N

HCID68546763

未命名化合物

PRODUCTS

生成物

结构：O=C(NCc1ccc(-c2cnc3cc(Cl)ccn23)cc1)Nc1cccc(C(F)(F)F)c1

HCID68539157

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9b1f13699a1a4e79bb9e45bf18435c00
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[CH2:47]1[O:48][CH2:49][CH2:50][CH2:51]1.[CH3:42][OH:43].[CH:19]([N:20]([CH:21]([CH3:22])[CH3:23])[CH2:24][CH3:25])([CH3:26])[CH3:27].[Cl:1][c:2]1[cH:3][c:4]2[n:5]([cH:6][cH:7]1)[c:8](-[c:11]1[cH:12][cH:13][c:14]([CH2:15][NH2:16])[cH:17][cH:18]1)[cH:9][n:10]2.[Cl:44][CH2:45][Cl:46].[F:28][C:29]([c:30]1[cH:31][c:32]([N:36]=[C:37]=[O:38])[cH:33][cH:34][cH:35]1)([F:39])[F:40].[NH3:41]>>[Cl:1][c:2]1[cH:3][c:4]2[n:5]([cH:6][cH:7]1)[c:8](-[c:11]1[cH:12][cH:13][c:14]([CH2:15][NH:16][C:37]([NH:36][c:32]3[cH:31][c:30]([C:29]([F:28])([F:39])[F:40])[cH:35][cH:34][cH:33]3)=[O:38])[cH:17][cH:18]1)[cH:9][n:10]2