HRID2158975

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID259

Bromide

Br-

HCID312

Chloride

Cl-

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID8058

n-Hexane

C6H14

HCID16028

Tetrabutylammonium

C16H36N+

HCID110068

4-Fluoro-3-phenoxybenzaldehyde

C13H9FO2

结构：CC1(C)C(C=C(Cl)c2ccc(OC(F)(F)F)cc2)C1C(=O)O

HCID54111873

未命名化合物

HCID178511850

未命名化合物

PRODUCTS

生成物

结构：CC1(C)C(C=C(Cl)c2ccc(OC(F)(F)F)cc2)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1

HCID54440363

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d09e6a346a3640ee9490482cac3e787c
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

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