HRID319644

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

3 次

HCID962

Water

H2O

2 次

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

结构：CNc1ncc2cc(B3OC(C)(C)C(C)(C)O3)c(=O)n(C)c2n1

HCID58466448

未命名化合物

结构：Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)nccc2c1I

HCID67338575

未命名化合物

PRODUCTS

生成物

结构：CNc1ncc2cc(-c3c(C)ccc4c(Nc5cccc(C(F)(F)F)c5)nccc34)c(=O)n(C)c2n1

HCID67338716

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-979b0863f8be44888d899b3dd0be1706
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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