HRID1133902

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

HCID44119669

Isoquinolin-6-ylboronic acid

C9H8BNO2

结构：CC(C)(O)C#Cc1nc(N(CC(Cc2ccc(C(F)(F)F)cc2)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)sc1Br

HCID68991975

未命名化合物

PRODUCTS

生成物

结构：CC(C)(O)C#Cc1nc(N(CC(Cc2ccc(C(F)(F)F)cc2)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)sc1-c1ccc2cnccc2c1

HCID68992563

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cca053ee6f394864abc9682a865c22de
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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