HRID1220681

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID28486

Lithium ion

Li+

HCID30165

Iodide ion

I-

结构：COc1ccc(CNc2cc(COS(C)(=O)=O)cc(F)n2)cc1

HCID59184646

未命名化合物

结构：C=C(C)c1c(C(=O)c2cc(C)cc(C#N)c2)[nH]c(=O)[nH]c1=O

HCID59184691

未命名化合物

PRODUCTS

生成物

结构：C=C(C)c1c(C(=O)c2cc(C)cc(C#N)c2)n(Cc2cc(F)nc(NCc3ccc(OC)cc3)c2)c(=O)[nH]c1=O

HCID59184712

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0ad1d034ebf84bafab9632d587a433b9
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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