HRID153376

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID166653

Hydride

H-

HCID2776258

2-(bromomethyl)-1,3-benzothiazole

C8H6BrNS

结构：O=C1Nc2ccccc2C(c2ccccc2F)=NC1N1C(=O)c2ccccc2C1=O

HCID19081136

未命名化合物

PRODUCTS

生成物

结构：O=C1C(N2C(=O)c3ccccc3C2=O)N=C(c2ccccc2F)c2ccccc2N1Cc1nc2ccccc2s1

HCID19081221

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e17ee22032b6441089468e5f2c7a1b99
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

[Br:33][CH2:34][c:35]1[s:36][c:37]2[c:38]([n:39]1)[cH:40][cH:41][cH:42][cH:43]2.[C:44](=[O:45])([OH:46])[O-:47].[CH3:49][N:50]([CH3:51])[CH:52]=[O:53].[CH3:55][CH2:56][O:57][C:58](=[O:59])[CH3:60].[CH3:61][C:62](=[O:63])[OH:64].[F:3][c:4]1[c:5]([C:10]2=[N:11][CH:12]([N:22]3[C:23](=[O:32])[c:24]4[c:25]([cH:28][cH:29][cH:30][cH:31]4)[C:26]3=[O:27])[C:13](=[O:21])[NH:14][c:15]3[c:16]2[cH:17][cH:18][cH:19][cH:20]3)[cH:6][cH:7][cH:8][cH:9]1.[H-:1].[Na+:2].[Na+:48].[OH2:54]>>[F:3][c:4]1[c:5]([C:10]2=[N:11][CH:12]([N:22]3[C:23](=[O:32])[c:24]4[c:25]([cH:28][cH:29][cH:30][cH:31]4)[C:26]3=[O:27])[C:13](=[O:21])[N:14]([CH2:34][c:35]3[s:36][c:37]4[c:38]([n:39]3)[cH:40][cH:41][cH:42][cH:43]4)[c:15]3[c:16]2[cH:17][cH:18][cH:19][cH:20]3)[cH:6][cH:7][cH:8][cH:9]1