HRID2140413

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID723

2-Butenedioic acid

C4H4O4

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID1049

Pyridine

C5H5N

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6344

Dichloromethane

CH2Cl2

HCID8857

Ethyl acetate

C4H8O2

HCID65578

Ethanedioyl dichloride

C2Cl2O2

HCID66876

Ethanol, 2-[methyl(phenylmethyl)amino]-

C10H15NO

结构：CC1=C(C(=O)O)C(c2ccccc2C(F)(F)F)c2c(ccnc2OC(C)C)N1

HCID13670941

未命名化合物

PRODUCTS

生成物

结构：CC1=C(C(=O)OCCN(C)Cc2ccccc2)C(c2ccccc2C(F)(F)F)c2c(ccnc2OC(C)C)N1

HCID10256740

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5188cc21df5e47bbbe1c195a7e9f734c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[CH2:35]([c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1)[N:42]([CH3:43])[CH2:44][CH2:45][OH:46].[CH2:70]([Cl:71])[Cl:72].[CH3:57][CH2:58][O:59][C:60](=[O:61])[CH3:62].[CH3:73][N:74]([CH3:75])[CH:76]=[O:77].[CH:7]([CH3:8])([CH3:9])[O:10][c:11]1[c:12]2[c:17]([cH:18][cH:19][n:20]1)[NH:16][C:15]([CH3:21])=[C:14]([C:22](=[O:23])[OH:24])[CH:13]2[c:25]1[c:26]([C:31]([F:32])([F:33])[F:34])[cH:27][cH:28][cH:29][cH:30]1.[Cl:1][C:2]([C:3]([Cl:4])=[O:5])=[O:6].[Na+:48].[OH-:47].[OH2:69].[OH:49][C:50]([CH:51]=[CH:52][C:53](=[O:54])[OH:55])=[O:56].[cH:63]1[cH:64][cH:65][n:66][cH:67][cH:68]1>>[CH:7]([CH3:8])([CH3:9])[O:10][c:11]1[c:12]2[c:17]([cH:18][cH:19][n:20]1)[NH:16][C:15]([CH3:21])=[C:14]([C:22]([O:23][CH2:45][CH2:44][N:42]([CH2:35][c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1)[CH3:43])=[O:24])[CH:13]2[c:25]1[c:26]([C:31]([F:32])([F:33])[F:34])[cH:27][cH:28][cH:29][cH:30]1

反应方程式

反应物

2-​Butenedioic acid

Sodium ion

Hydroxide

Water

Pyridine

N,N-Dimethylformamide

Dichloromethane

Ethyl acetate

Ethanedioyl dichloride

Ethanol, 2-[methyl(phenylmethyl)amino]-

未命名化合物

生成物

未命名化合物

2-Butenedioic acid