HRID1541751

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID566097

4-Pentylcyclohexanone

C11H20O

HCID11709015

4-[(4-bromophenyl) ethynyl] phenyl methyl ether

C15H11BrO

反应SMILES：CCCCCC1CCC(O)(c2ccc(C#Cc3ccc(OC)cc3)cc2)CC1

HCID67944121

未命名化合物

PRODUCTS

产物

反应SMILES：CCCCCC1CC=C(c2ccc(C#Cc3ccc(OC)cc3)cc2)CC1

HCID19983831

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-ba94581834e84bea8379a5c80cd7281b
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

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