HRID2161555

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6422

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(-c2nnc(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)[nH]2)cn1

HCID178489119

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a753ce60d97c44559166269d1c0cc09e
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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