HRID146782

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID3776

Isopropanol

C3H8O

结构：CCc1c(CCN2CC(C(=O)OC)C2)cccc1-c1nnc(-c2ccc(CC(C)C)c(C#N)c2)s1

HCID66981952

未命名化合物

PRODUCTS

生成物

结构：CCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nnc(-c2ccc(CC(C)C)c(C#N)c2)s1

HCID54579370

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9fd3ede25278430099ed29b0b54bb9a2
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[n:14][n:15][c:16](-[c:18]3[c:19]([CH2:34][CH3:35])[c:20]([CH2:24][CH2:25][N:26]4[CH2:27][CH:28]([C:30](=[O:31])[O:32][CH3:33])[CH2:29]4)[cH:21][cH:22][cH:23]3)[s:17]2)[cH:6][cH:7][c:8]1[CH2:9][CH:10]([CH3:11])[CH3:12].[CH:39]([OH:40])([CH3:41])[CH3:42].[ClH:38].[Na+:37].[OH-:36].[OH2:43]>>[C:1](#[N:2])[c:3]1[cH:4][c:5](-[c:13]2[n:14][n:15][c:16](-[c:18]3[c:19]([CH2:34][CH3:35])[c:20]([CH2:24][CH2:25][N:26]4[CH2:27][CH:28]([C:30](=[O:31])[OH:32])[CH2:29]4)[cH:21][cH:22][cH:23]3)[s:17]2)[cH:6][cH:7][c:8]1[CH2:9][CH:10]([CH3:11])[CH3:12]