HRID1535292

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID30165

Iodide ion

I-

HCID303533

1-Chloro-2-(methanesulfonyl)ethane

C3H7ClO2S

结构：CCOc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCNCC4)nc12

HCID59612549

未命名化合物

PRODUCTS

生成物

结构：CCOc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc4c(c3)CCN(CCS(C)(=O)=O)CC4)nc12

HCID59612422

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d6552f06cc794941bfcd2f620073413b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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