HRID1230894

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID259

Bromide

Br-

3 次

HCID962

Water

H2O

HCID1068

Dimethyl sulfide

C2H6S

HCID6342

Acetonitrile

C2H3N

HCID6344

Dichloromethane

CH2Cl2

HCID8857

Ethyl acetate

C4H8O2

HCID104727

Aluminum Cation

Al+3

结构：CCOC(=O)c1cnc(NC(=O)C2NC(CC(C)(C)C)C(C#N)(c3ccc(Cl)cc3F)C2c2cccc(Cl)c2F)cn1

HCID178469835

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)CC1NC(C(=O)Nc2cnc(C(=O)O)cn2)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F

HCID178442307

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9b5bf72b7f1b4dc8bdd8009a6cd8e26f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[Al+3:47].[Br-:46].[Br-:48].[Br-:49].[CH3:43][S:44][CH3:45].[CH3:53][C:54]#[N:55].[CH3:56][CH2:57][O:58][C:59]([CH3:60])=[O:61].[Cl:1][c:2]1[c:3]([F:42])[c:4]([CH:8]2[CH:9]([C:28](=[O:29])[NH:30][c:31]3[n:32][cH:33][c:34]([C:37](=[O:38])[O:39][CH2:40][CH3:41])[n:35][cH:36]3)[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.[Cl:50][CH2:51][Cl:52].[OH2:62]>>[Cl:1][c:2]1[c:3]([F:42])[c:4]([CH:8]2[CH:9]([C:28](=[O:29])[NH:30][c:31]3[n:32][cH:33][c:34]([C:37](=[O:38])[OH:39])[n:35][cH:36]3)[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