HRID312785

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID15458

tert-Butyl acrylate

C7H12O2

结构：CCc1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCO)c4Cl)CC3)C2)cs1

HCID58168486

未命名化合物

PRODUCTS

生成物

结构：CCc1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)OC(C)(C)C)c4Cl)CC3)C2)cs1

HCID58168518

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-781675c31daf4f70a1f91fd0525d9d6a
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

[C:32]([CH:33]=[CH2:34])(=[O:35])[O:36][C:37]([CH3:38])([CH3:39])[CH3:40].[CH3:42][C:43]#[N:44].[Cl:1][c:2]1[c:3]([CH2:4][N:5]2[CH2:6][CH2:7][C:8]3([CH2:9][N:10]([C:14](=[O:15])[c:16]4[n:17][c:18]([CH2:21][CH3:22])[s:19][cH:20]4)[CH2:11][CH2:12][O:13]3)[CH2:23][CH2:24]2)[cH:25][cH:26][cH:27][c:28]1[CH2:29][CH2:30][OH:31].[OH2:41]>>[Cl:1][c:2]1[c:3]([CH2:4][N:5]2[CH2:6][CH2:7][C:8]3([CH2:9][N:10]([C:14](=[O:15])[c:16]4[n:17][c:18]([CH2:21][CH3:22])[s:19][cH:20]4)[CH2:11][CH2:12][O:13]3)[CH2:23][CH2:24]2)[cH:25][cH:26][cH:27][c:28]1[CH2:29][CH2:30][O:31][CH2:34][CH2:33][C:32](=[O:35])[O:36][C:37]([CH3:38])([CH3:39])[CH3:40]