HRID665512

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID3776

Isopropanol

C3H8O

结构：CCc1c(CN2CC(C(=O)OC)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1

HCID58494145

未命名化合物

PRODUCTS

生成物

结构：CCc1c(CN2CC(C(=O)O)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1

HCID58494012

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b8abf09665a74c9c82b37072b9ee4b79
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[CH:36]([OH:37])([CH3:38])[CH3:39].[Cl:1][c:2]1[cH:3][c:4](-[c:12]2[n:13][n:14][c:15](-[c:17]3[c:18]([CH2:32][CH3:33])[c:19]([CH2:23][N:24]4[CH2:25][CH:26]([C:28](=[O:29])[O:30][CH3:31])[CH2:27]4)[cH:20][cH:21][cH:22]3)[s:16]2)[cH:5][cH:6][c:7]1[O:8][CH:9]([CH3:10])[CH3:11].[Na+:35].[OH-:34].[OH2:40]>>[Cl:1][c:2]1[cH:3][c:4](-[c:12]2[n:13][n:14][c:15](-[c:17]3[c:18]([CH2:32][CH3:33])[c:19]([CH2:23][N:24]4[CH2:25][CH:26]([C:28](=[O:29])[OH:30])[CH2:27]4)[cH:20][cH:21][cH:22]3)[s:16]2)[cH:5][cH:6][c:7]1[O:8][CH:9]([CH3:10])[CH3:11]