HRID701405

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID702

Ethanol

C2H6O

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID8071

未命名化合物

HCID11776

Triphenylphosphine

C18H15P

HCID19660

Carbonate

CO3-2

HCID105144

Palladium(2+)

Pd+2

HCID581760

3-Thiopheneboronic acid

C4H5BO2S

结构：CC(C)(C)OC(=O)N1CCCC1COc1ccc(C(=O)c2ccc(I)cc2)cc1

HCID69001039

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCCC1COc1ccc(C(=O)c2ccc(-c3ccsc3)cc2)cc1

HCID68999766

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3ceaaff132cf47ecb56753cd0dbb79cc
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

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH:9]([CH2:13][O:14][c:15]2[cH:16][cH:17][c:18]([C:21]([c:22]3[cH:23][cH:24][c:25]([I:28])[cH:26][cH:27]3)=[O:29])[cH:19][cH:20]2)[CH2:10][CH2:11][CH2:12]1.[C:57](=[O:58])([O-:59])[O-:60].[CH3:63][O:64][CH2:65][CH2:66][O:67][CH3:68].[CH3:79][CH2:80][OH:81].[K+:61].[K+:62].[O-:70][C:71]([CH3:72])=[O:73].[O-:74][C:75]([CH3:76])=[O:77].[OH2:78].[Pd+2:69].[c:38]1([P:39]([c:40]2[cH:41][cH:42][cH:43][cH:44][cH:45]2)[c:46]2[cH:47][cH:48][cH:49][cH:50][cH:51]2)[cH:52][cH:53][cH:54][cH:55][cH:56]1.[s:30]1[cH:31][c:32]([B:35]([OH:36])[OH:37])[cH:33][cH:34]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH:9]([CH2:13][O:14][c:15]2[cH:16][cH:17][c:18]([C:21]([c:22]3[cH:23][cH:24][c:25](-[c:32]4[cH:31][s:30][cH:34][cH:33]4)[cH:26][cH:27]3)=[O:29])[cH:19][cH:20]2)[CH2:10][CH2:11][CH2:12]1