HRID149789

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

2 次

HCID6342

Acetonitrile

C2H3N

HCID31275

1,4-Dioxane

C4H8O2

结构：CNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1

HCID17750273

N-Methyl-N'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

C14H21BN2O3

HCID86651562

未命名化合物

PRODUCTS

生成物

结构：CNC(=O)Nc1ccc(-c2ncc3c(n2)N2CCOCC2(C)C(=O)N3CC2CC2)cc1

HCID50915115

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e853b4a1595c4e2a90a8d01064df1fce
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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