HRID1153049

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID962

Water

H2O

结构：CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CSC12)c1csc(N)n1

HCID2657

未命名化合物

HCID2683

Alkyl pyridinium compound C16 (APyrC C16)

C21H38N+

PRODUCTS

生成物

HCID312

Chloride

Cl-

HCID2657

未命名化合物

HCID2683

Alkyl pyridinium compound C16 (APyrC C16)

C21H38N+

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a028517e0e474db39462c76a9e6c5033
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

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