HRID1543072

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

结构：CCN1CCC(C(=O)Nc2ccc(CN(C)C3CCOCC3)cc2)=Cc2cc(Br)ccc21

HCID22329294

未命名化合物

HCID86756814

未命名化合物

PRODUCTS

生成物

结构：CCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCN3CC)cc1

HCID3009406

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-05dcc3f9efa3456ea923353ea3324db2
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

[B:1]([O-:2])([O-:16])[O:17][c:3]1[cH:4][cH:5][c:6]([O:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][CH3:15])[cH:7][cH:8]1.[Br:18][c:19]1[cH:20][cH:21][c:22]2[c:23]([cH:49]1)[CH:24]=[C:25]([C:31](=[O:32])[NH:33][c:34]1[cH:35][cH:36][c:37]([CH2:40][N:41]([CH:42]3[CH2:43][CH2:44][O:45][CH2:46][CH2:47]3)[CH3:48])[cH:38][cH:39]1)[CH2:26][CH2:27][N:28]2[CH2:29][CH3:30].[C:50](=[O:51])([O-:52])[O-:53].[CH2:63]([OH:64])[CH3:65].[CH3:67][CH2:68][O:69][C:70](=[O:71])[CH3:72].[K+:54].[K+:55].[OH2:66].[c:56]1([CH3:57])[cH:58][cH:59][cH:60][cH:61][cH:62]1>>[c:3]1(-[c:19]2[cH:20][cH:21][c:22]3[c:23]([cH:49]2)[CH:24]=[C:25]([C:31](=[O:32])[NH:33][c:34]2[cH:35][cH:36][c:37]([CH2:40][N:41]([CH:42]4[CH2:43][CH2:44][O:45][CH2:46][CH2:47]4)[CH3:48])[cH:38][cH:39]2)[CH2:26][CH2:27][N:28]3[CH2:29][CH3:30])[cH:4][cH:5][c:6]([O:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][CH3:15])[cH:7][cH:8]1