HRID2322460

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

HCID9237

1,4-Diazabicyclo[2.2.2]octane

C6H12N2

HCID12021

Dimethyl carbonate

C3H6O3

结构：CC(C)Oc1ncc(-c2nc(-c3ccc(F)c4c(CCC(=O)O)c[nH]c34)no2)cc1Cl

HCID44547760

未命名化合物

PRODUCTS

生成物

结构：CC(C)Oc1ncc(-c2nc(-c3ccc(F)c4c(CCC(=O)O)cn(C)c34)no2)cc1Cl

HCID44547761

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-58f7149e8c4c49a0bc46c3d6d9abc280
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

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