HRID86023

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

2 次

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

2 次

结构：CCOC(=O)Cc1cn2ccc(-c3noc(-c4ccc(OC(C)C(F)(F)F)c(C(F)(F)F)c4)n3)cc2n1

HCID59214348

未命名化合物

PRODUCTS

生成物

HCID313

Hydrochloric Acid

ClH

结构：CC(Oc1ccc(-c2nc(-c3ccn4cc(CC(=O)O)nc4c3)no2)cc1C(F)(F)F)C(F)(F)F

HCID59214203

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4ee216630a6a4400ad749b14b218b33a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

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