HRID88567

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID813

Potassium cation

K+

3 次

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID1061

Phosphate

O4P-3

HCID3283

Diethyl Ether

C4H10O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

HCID28486

Lithium ion

Li+

HCID104727

Aluminum Cation

Al+3

HCID105144

Palladium(2+)

Pd+2

HCID166653

Hydride

H-

4 次

HCID57467587

未命名化合物

结构：CCOC(=O)c1ccc(-c2cc(OC)ccc2F)c(C2=CCCC2(C)C)c1

HCID67361144

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(F)c(-c2ccc(CO)cc2C2=CCCC2(C)C)c1

HCID57705550

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-55fa08aa06db431ab5dd88e1fc39145b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[Al+3:53].[C:76]([O-:77])(=[O:78])[CH3:79].[C:81]([O-:82])(=[O:83])[CH3:84].[CH2:66]1[O:67][CH2:68][CH2:69][CH2:70]1.[CH3:1][C:2]1([CH3:3])[C:4]([B:5]2[O:6][C:7]([CH3:8])([CH3:9])[C:10]([CH3:11])([CH3:12])[O:13]2)=[CH:14][CH2:15][CH2:16]1.[CH3:25][C:26]1([CH3:51])[CH2:27][CH2:28][CH:29]=[C:30]1[c:31]1[c:32](-[c:42]2[c:43]([F:50])[cH:44][cH:45][c:46]([O:48][CH3:49])[cH:47]2)[cH:33][cH:34][c:35]([C:37](=[O:38])[O:39][CH2:40][CH3:41])[cH:36]1.[CH3:71][CH2:72][O:73][CH2:74][CH3:75].[H-:52].[H-:55].[H-:56].[H-:57].[K+:22].[K+:23].[K+:24].[Li+:54].[Na+:59].[O:60]=[CH:61][N:62]([CH3:63])[CH3:64].[OH-:58].[OH2:65].[P:17]([O-:18])([O-:19])([O-:20])=[O:21].[Pd+2:80]>>[CH3:25][C:26]1([CH3:51])[CH2:27][CH2:28][CH:29]=[C:30]1[c:31]1[c:32](-[c:42]2[c:43]([F:50])[cH:44][cH:45][c:46]([O:48][CH3:49])[cH:47]2)[cH:33][cH:34][c:35]([CH2:37][OH:38])[cH:36]1