HRID2319041

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID81531

Diisopropylethylamine

C8H19N

HCID350056

3-(Methyl(phenyl)amino)-3-oxopropanoic acid

C10H11NO3

结构：Cn1ccnc1-c1cc2nccc(Oc3ccc(N)cc3F)c2s1

HCID59424480

未命名化合物

PRODUCTS

生成物

结构：CN(C(=O)CC(=O)Nc1ccc(Oc2ccnc3cc(-c4nccn4C)sc23)c(F)c1)c1ccccc1

HCID16041059

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-62d3ca695eea4ec3b57a1166ab29e79a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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