HRID2345135

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID1140

Toluene

C7H8

HCID3776

Isopropanol

C3H8O

HCID19660

Carbonate

CO3-2

HCID76992

Mesitylene-2-sulphonic acid

C9H12O3S

HCID2764301

4-[(Oxiran-2-yl)methoxy]benzonitrile

C10H9NO2

HCID9970422

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)NCCN1CC2CN(CC(O)COc3ccc(C#N)cc3)CC(C1)O2

HCID9846414

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3011c0b31b914dda911d0e90d4d3a904
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

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