HRID297136

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID923

Sodium ion

Na+

HCID6342

Acetonitrile

C2H3N

结构：CN1CCC(c2ccc(Nc3cc(Br)cn(C)c3=O)nc2)CC1

HCID58043645

5-Bromo-1-methyl-3-[[5-(1-methyl-4-piperidinyl)-2-pyridinyl]amino]-2(1H)-pyridinone

C17H21BrN4O

结构：CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1N1CCc2c(sc3c2CCCC3)C1=O

HCID58043718

未命名化合物

PRODUCTS

生成物

结构：CC(=O)OCc1c(-c2cc(Nc3ccc(C4CCN(C)CC4)cn3)c(=O)n(C)c2)cccc1N1CCc2c(sc3c2CCCC3)C1=O

HCID58044289

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ddb04f4c25e646699d75243d190af20b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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