HRID103552

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID1140

Toluene

C7H8

HCID7341

2-Methylpentanoic acid

C6H12O2

HCID24386

Thionyl chloride

Cl2OS

HCID107385

2-Methylpentanoyl chloride

C6H11ClO

HCID11739027

3-Chloro-4-[(6,7-dimethoxy-4-quinolyl)oxy]aniline

C17H15ClN2O3

HCID21890479

未命名化合物

PRODUCTS

生成物

结构：CCCC(C)C(=O)NC(=S)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(Cl)c1

HCID21891027

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-bb21c7745f6847b4ae863f56b928527f
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

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