HRID146744

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID8028

Tetrahydrofuran

C4H8O

结构：COC(=O)c1cccc(-n2nc(C(Nc3ccc(-c4noc(C)n4)cc3)c3cc(OC)cc(OCCF)c3F)[nH]c2=O)n1

HCID136173631

未命名化合物

PRODUCTS

生成物

结构：COc1cc(OCCF)c(F)c(C(Nc2ccc(-c3noc(C)n3)cc2)c2nn(-c3cccc(C(=O)O)n3)c(=O)[nH]2)c1

HCID136173831

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f7995dd699ad4922adbf59cd480381c5
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

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