HRID1136790

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

HCID104967

Cesium(1+)

Cs+

2 次

HCID2778925

2-Fluoro-5-iodobenzoic acid

C7H4FIO2

结构：CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(B2OC(C)(C)C(C)(C)O2)cn1

HCID59208468

未命名化合物

结构：CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(B(O)O)cn1

HCID59416189

未命名化合物

PRODUCTS

生成物

结构：CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc(F)c(C(=O)O)c2)cn1

HCID59415756

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-23ff36ac412443e9b99b6d544b3a63da
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

[C:66](=[O:67])([O-:68])[O-:69].[CH2:1]([CH3:2])[NH:3][C:4]([NH:5][c:6]1[cH:7][c:8](-[c:15]2[s:16][cH:17][c:18]([C:20]([F:21])([F:22])[F:23])[n:19]2)[c:9]([B:12]([OH:13])[OH:14])[cH:10][n:11]1)=[O:24].[CH2:25]([NH:26][C:27]([NH:28][c:29]1[cH:30][c:31](-[c:32]2[s:33][cH:34][c:35]([C:36]([F:37])([F:38])[F:39])[n:40]2)[c:41]([B:42]2[O:43][C:44]([CH3:45])([CH3:46])[C:47]([CH3:48])([CH3:49])[O:50]2)[cH:51][n:52]1)=[O:53])[CH3:54].[CH3:80][CH2:81][O:82][C:83]([CH3:84])=[O:85].[ClH:72].[Cs+:70].[Cs+:71].[F:55][c:56]1[c:57]([C:58](=[O:59])[OH:60])[cH:61][c:62]([I:65])[cH:63][cH:64]1.[O:73]1[CH2:74][CH2:75][O:76][CH2:77][CH2:78]1.[OH2:79]>>[CH2:1]([CH3:2])[NH:3][C:4]([NH:5][c:6]1[cH:7][c:8](-[c:15]2[s:16][cH:17][c:18]([C:20]([F:21])([F:22])[F:23])[n:19]2)[c:9](-[c:62]2[cH:61][c:57]([C:58](=[O:59])[OH:60])[c:56]([F:55])[cH:64][cH:63]2)[cH:10][n:11]1)=[O:24]