HRID118221

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID6342

Acetonitrile

C2H3N

结构：CC(=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)OC(C)(C)C)C2S(=O)C1)Sc1nnc(C)s1

HCID70485794

未命名化合物

PRODUCTS

生成物

结构：CC(=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(N)C2S(=O)C1)Sc1nnc(C)s1

HCID54041129

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-05a2beb9fc8a463c85bc5339cdead82c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[C:56](=[O:57])([OH:58])[O-:59].[CH3:62][C:63]#[N:64].[CH:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)([c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)[O:14][C:15](=[O:16])[C:17]1=[C:24]([CH:25]=[C:26]([CH3:27])[S:28][c:29]2[n:30][n:31][c:32]([CH3:34])[s:33]2)[CH2:23][S:22](=[O:35])[CH:21]2[N:18]1[C:19](=[O:44])[CH:20]2[NH:36][C:37]([O:38][C:39]([CH3:40])([CH3:41])[CH3:42])=[O:43].[Na+:60].[OH2:61].[c:45]1([CH3:46])[cH:47][cH:48][c:49]([S:50]([OH:51])(=[O:52])=[O:53])[cH:54][cH:55]1>>[CH:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)([c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)[O:14][C:15](=[O:16])[C:17]1=[C:24]([CH:25]=[C:26]([CH3:27])[S:28][c:29]2[n:30][n:31][c:32]([CH3:34])[s:33]2)[CH2:23][S:22](=[O:35])[CH:21]2[N:18]1[C:19](=[O:44])[CH:20]2[NH2:36]