HRID139882

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID3776

Isopropanol

C3H8O

HCID8028

Tetrahydrofuran

C4H8O

HCID9321

Hydrazine

H4N2

HCID24386

Thionyl chloride

Cl2OS

HCID80172

4-Cyanobenzoyl chloride

C8H4ClNO

HCID227638

5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C15H20O2

HCID19001563

未命名化合物

PRODUCTS

生成物

结构：CC1(C)CCC(C)(C)c2cc(C(=O)NNC(=O)c3ccc(C#N)cc3)ccc21

HCID14726546

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b0b37c8a55fc454aa50203d3a4d886bd
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:43](#[N:44])[c:45]1[cH:46][cH:47][c:48]([C:49](=[O:50])[Cl:51])[cH:52][cH:53]1.[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][C:6]([CH3:7])([CH3:8])[c:9]2[cH:10][c:11]([C:12]([OH:13])=[O:14])[cH:15][cH:16][c:17]21.[CH3:25][C:26]1([CH3:42])[c:27]2[cH:28][cH:29][c:30]([C:38](=[O:39])[NH:40][NH2:41])[cH:31][c:32]2[C:33]([CH3:36])([CH3:37])[CH2:34][CH2:35]1.[CH3:54][c:55]1[cH:56][cH:57][cH:58][cH:59][cH:60]1.[CH:61]([OH:62])([CH3:63])[CH3:64].[ClH:22].[NH2:23][NH2:24].[O:65]1[CH2:66][CH2:67][CH2:68][CH2:69]1.[OH2:70].[S:18]([Cl:19])([Cl:20])=[O:21]>>[CH3:25][C:26]1([CH3:42])[c:27]2[cH:28][cH:29][c:30]([C:38](=[O:39])[NH:40][NH:41][C:49]([c:48]3[cH:47][cH:46][c:45]([C:43]#[N:44])[cH:53][cH:52]3)=[O:50])[cH:31][c:32]2[C:33]([CH3:36])([CH3:37])[CH2:34][CH2:35]1