HRID1574459

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID26255

Tetrafluoroborate

BF4-

HCID31275

1,4-Dioxane

C4H8O2

HCID105144

Palladium(2+)

Pd+2

HCID4573116

未命名化合物

结构：COC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c([N+]#N)cc1C

HCID86640870

未命名化合物

PRODUCTS

生成物

结构：COC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(C=Cc2ccc(C(F)(F)F)cc2)cc1C

HCID66876712

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-90092954a5c24dcf816bdb3b1036f52b
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

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