HRID1549492

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID961

Hydroxide

HO-

HCID5964

Benzyltrimethylammonium

C10H16N+

HCID6342

Acetonitrile

C2H3N

HCID15458

tert-Butyl acrylate

C7H12O2

结构：CC(C)c1nc(C(=O)N2CCOC3(CN(CCc4cccc(CCO)c4)C3)C2)cs1

HCID58168481

未命名化合物

PRODUCTS

生成物

结构：CC(C)c1nc(C(=O)N2CCOC3(CN(CCc4cccc(CCOCCC(=O)OC(C)(C)C)c4)C3)C2)cs1

HCID58168616

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9a719e4a79884b21b6bd989508633406
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:31]([CH:32]=[CH2:33])(=[O:34])[O:35][C:36]([CH3:37])([CH3:38])[CH3:39].[CH2:41]([N+:42]([CH3:43])([CH3:44])[CH3:45])[c:46]1[cH:47][cH:48][cH:49][cH:50][cH:51]1.[CH3:52][C:53]#[N:54].[OH-:40].[OH:1][CH2:2][CH2:3][c:4]1[cH:5][c:6]([CH2:7][CH2:8][N:9]2[CH2:10][C:11]3([CH2:12]2)[O:13][CH2:14][CH2:15][N:16]([C:18](=[O:19])[c:20]2[n:21][c:22]([CH:25]([CH3:26])[CH3:27])[s:23][cH:24]2)[CH2:17]3)[cH:28][cH:29][cH:30]1>>[O:1]([CH2:2][CH2:3][c:4]1[cH:5][c:6]([CH2:7][CH2:8][N:9]2[CH2:10][C:11]3([CH2:12]2)[O:13][CH2:14][CH2:15][N:16]([C:18](=[O:19])[c:20]2[n:21][c:22]([CH:25]([CH3:26])[CH3:27])[s:23][cH:24]2)[CH2:17]3)[cH:28][cH:29][cH:30]1)[CH2:33][CH2:32][C:31](=[O:34])[O:35][C:36]([CH3:37])([CH3:38])[CH3:39]