HRID105788

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID6342

Acetonitrile

C2H3N

HCID6380

Tetramethylammonium ion(1+)

C4H12N+

HCID8857

Ethyl acetate

C4H8O2

HCID53167

1-Methylpiperazine

C5H12N2

HCID2724942

未命名化合物

结构：Cc1cc(Br)ccc1Nc1c(C(=O)NOCC2CC2)cc2c(ncn2CCCC=O)c1F

HCID86617118

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(Br)ccc1Nc1c(C(=O)NOCC2CC2)cc2c(ncn2CCCCN2CCN(C)CC2)c1F

HCID11180801

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8a7df0e1e7d0408c9de6522053a078f7
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

[C:40]([OH:41])(=[O:42])[CH3:43].[C:44]([O:45][BH-:46]([O:47][C:48](=[O:49])[CH3:50])[O:51][C:52](=[O:53])[CH3:54])(=[O:55])[CH3:56].[CH3:33][N:34]1[CH2:35][CH2:36][NH:37][CH2:38][CH2:39]1.[CH3:57][N+:58]([CH3:59])([CH3:60])[CH3:61].[CH3:62][C:63]#[N:64].[CH3:65][CH2:66][O:67][C:68](=[O:69])[CH3:70].[CH:1]1([CH2:4][O:5][NH:6][C:7](=[O:8])[c:9]2[cH:10][c:11]3[c:12]([n:13][cH:14][n:15]3[CH2:16][CH2:17][CH2:18][CH:19]=[O:20])[c:21]([F:32])[c:22]2[NH:23][c:24]2[c:25]([CH3:31])[cH:26][c:27]([Br:30])[cH:28][cH:29]2)[CH2:2][CH2:3]1>>[CH:1]1([CH2:4][O:5][NH:6][C:7](=[O:8])[c:9]2[cH:10][c:11]3[c:12]([n:13][cH:14][n:15]3[CH2:16][CH2:17][CH2:18][CH2:19][N:37]3[CH2:36][CH2:35][N:34]([CH3:33])[CH2:39][CH2:38]3)[c:21]([F:32])[c:22]2[NH:23][c:24]2[c:25]([CH3:31])[cH:26][c:27]([Br:30])[cH:28][cH:29]2)[CH2:2][CH2:3]1