HRID285436

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID254532

Naphthalen-1-ylboronic acid

C10H9BO2

结构：O=C1NC(=O)C(c2cn3c4c(cccc24)CCC3)=C1c1c[nH]c2ccc(Br)cc12

HCID22556869

未命名化合物

PRODUCTS

生成物

结构：O=C1NC(=O)C(c2cn3c4c(cccc24)CCC3)=C1c1c[nH]c2ccc(-c3cccc4ccccc34)cc12

HCID67017049

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cbd314a23d404ca38d76f61815677073
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

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