HRID688047

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：CN1CCC(C(=O)Nc2ccc(CN(C)C3CCOCC3)cc2)=Cc2cc(Br)ccc21

HCID22329036

未命名化合物

HCID86756815

未命名化合物

PRODUCTS

生成物

结构：CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCN3C)cc1

HCID3009403

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f124e5861db34494aad160c228775212
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[B:1]([O-:2])([O-:17])[O:18][c:3]1[cH:4][cH:5][c:6]([O:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][CH2:15][CH3:16])[cH:7][cH:8]1.[Br:19][c:20]1[cH:21][cH:22][c:23]2[c:24]([cH:49]1)[CH:25]=[C:26]([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)[CH2:27][CH2:28][N:29]2[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:20]2[cH:21][cH:22][c:23]3[c:24]([cH:49]2)[CH:25]=[C:26]([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)[CH2:27][CH2:28][N:29]3[CH3:30])[cH:4][cH:5][c:6]([O:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][CH2:15][CH3:16])[cH:7][cH:8]1