HRID173170

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-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1

HCID66981796

未命名化合物

PRODUCTS

生成物

结构：CCc1c(CN2CC(C(=O)O)C2)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1

HCID54576941

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4fa552e1cbe64a8986a195cf9bd9c80b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[C:1](#[N:2])[c:3]1[cH:4][c:5](-[c:13]2[s:14][c:15](-[c:18]3[c:19]([CH2:33][CH3:34])[c:20]([CH2:24][N:25]4[CH2:26][CH:27]([C:29](=[O:30])[O:31][CH3:32])[CH2:28]4)[cH:21][cH:22][cH:23]3)[cH:16][n:17]2)[cH:6][cH:7][c:8]1[O:9][CH:10]([CH3:11])[CH3:12].[CH:37]([OH:38])([CH3:39])[CH3:40].[Na+:36].[OH-:35].[OH2:41]>>[C:1](#[N:2])[c:3]1[cH:4][c:5](-[c:13]2[s:14][c:15](-[c:18]3[c:19]([CH2:33][CH3:34])[c:20]([CH2:24][N:25]4[CH2:26][CH:27]([C:29](=[O:30])[OH:31])[CH2:28]4)[cH:21][cH:22][cH:23]3)[cH:16][n:17]2)[cH:6][cH:7][c:8]1[O:9][CH:10]([CH3:11])[CH3:12]