HRID1231839

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6342

Acetonitrile

C2H3N

HCID6395

Methanesulfonic acid

CH4O3S

结构：CC(C)(C)OC(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(c3cnc(Nc4cccnc4)s3)CSC12

HCID20402444

未命名化合物

PRODUCTS

生成物

结构：NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(c3cnc(Nc4cccnc4)s3)CSC12

HCID13960531

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-07c4764bcb354c8d9c3ad52f5348ccbf
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[C:51](=[O:52])([OH:53])[O-:54].[CH3:1][S:2](=[O:3])(=[O:4])[OH:5].[CH3:56][C:57]#[N:58].[CH:6]([c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)([c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1)[O:19][C:20](=[O:21])[C:22]1=[C:29]([c:30]2[cH:31][n:32][c:33]([NH:35][c:36]3[cH:37][n:38][cH:39][cH:40][cH:41]3)[s:34]2)[CH2:28][S:27][CH:26]2[N:23]1[C:24](=[O:50])[CH:25]2[NH:42][C:43]([O:44][C:45]([CH3:46])([CH3:47])[CH3:48])=[O:49].[Na+:55]>>[CH:6]([c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)([c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1)[O:19][C:20](=[O:21])[C:22]1=[C:29]([c:30]2[cH:31][n:32][c:33]([NH:35][c:36]3[cH:37][n:38][cH:39][cH:40][cH:41]3)[s:34]2)[CH2:28][S:27][CH:26]2[N:23]1[C:24](=[O:50])[CH:25]2[NH2:42]