HRID146641

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6115

Aniline

C6H7N

HCID6344

Dichloromethane

CH2Cl2

HCID73910

Diphenylphosphinic chloride

C12H10ClOP

HCID81531

Diisopropylethylamine

C8H19N

结构：CC(C)(C)CC1NC(C(=O)O)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F

HCID66688251

未命名化合物

HCID67271045

Methyl 4-amino-2,5-difluorobenzoate

C8H7F2NO2

PRODUCTS

生成物

结构：COC(=O)c1cc(F)c(NC(=O)C2NC(CC(C)(C)C)C(C#N)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)cc1F

HCID178498342

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fcc02684a6d24b22824f4fd48eaa576e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH2:76]([Cl:77])[Cl:78].[CH3:56][O:57][C:58]([c:59]1[c:60]([F:67])[cH:61][c:62]([NH2:66])[c:63]([F:65])[cH:64]1)=[O:68].[CH:32]([N:33]([CH2:34][CH3:35])[CH:36]([CH3:37])[CH3:38])([CH3:39])[CH3:40].[Cl:1][c:2]1[c:3]([F:31])[c:4]([CH:8]2[CH:9]([C:28](=[O:29])[OH:30])[NH:10][CH:11]([CH2:23][C:24]([CH3:25])([CH3:26])[CH3:27])[C:12]2([C:13]#[N:14])[c:15]2[c:16]([F:22])[cH:17][c:18]([Cl:21])[cH:19][cH:20]2)[cH:5][cH:6][cH:7]1.[NH2:69][c:70]1[cH:71][cH:72][cH:73][cH:74][cH:75]1.[c:41]1([P:42]([Cl:43])([c:44]2[cH:45][cH:46][cH:47][cH:48][cH:49]2)=[O:50])[cH:51][cH:52][cH:53][cH:54][cH:55]1>>[Cl:1][c:2]1[c:3]([F:31])[c:4]([CH:8]2[CH:9]([C:28](=[O:30])[NH:66][c:62]3[cH:61][c:60]([F:67])[c:59]([C:58]([O:57][CH3:56])=[O:68])[cH:64][c:63]3[F:65])[NH:10][CH:11]([CH2:23][C:24]([CH3:25])([CH3:26])[CH3:27])[C:12]2([C:13]#[N:14])[c:15]2[c:16]([F:22])[cH:17][c:18]([Cl:21])[cH:19][cH:20]2)[cH:5][cH:6][cH:7]1