HRID289903

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6329

Methylamine

CH5N

HCID6342

Acetonitrile

C2H3N

HCID8857

Ethyl acetate

C4H8O2

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID19362396

未命名化合物

结构：CNC(=O)c1ccc(C(=O)O)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1

HCID22050889

未命名化合物

PRODUCTS

生成物

结构：CNC(=O)c1ccc(C(=O)NC)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1

HCID22050355

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-259b3f50a8c348798f7001a9029d5f59
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

[Br:1][c:2]1[c:3](=[O:32])[n:4](-[c:19]2[c:20]([C:21](=[O:22])[OH:23])[cH:24][cH:25][c:26]([C:28](=[O:29])[NH:30][CH3:31])[cH:27]2)[c:5]([CH3:18])[cH:6][c:7]1[O:8][CH2:9][c:10]1[c:11]([F:17])[cH:12][c:13]([F:16])[cH:14][cH:15]1.[C:69](#[N:70])[CH3:71].[CH3:34][N:35]([CH3:36])[CH2:37][CH2:38][CH2:39][CH:40]([N:41]=[C:42]=[NH:43])[CH3:44].[CH3:55][NH2:56].[CH3:62][CH2:63][O:64][C:65](=[O:66])[CH3:67].[ClH:33].[O:57]=[CH:58][N:59]([CH3:60])[CH3:61].[OH2:68].[OH:45][n:46]1[c:47]2[cH:48][cH:49][cH:50][cH:51][c:52]2[n:53][n:54]1>>[Br:1][c:2]1[c:3](=[O:32])[n:4](-[c:19]2[c:20]([C:21](=[O:23])[NH:35][CH3:34])[cH:24][cH:25][c:26]([C:28](=[O:29])[NH:30][CH3:31])[cH:27]2)[c:5]([CH3:18])[cH:6][c:7]1[O:8][CH2:9][c:10]1[c:11]([F:17])[cH:12][c:13]([F:16])[cH:14][cH:15]1