HRID1121289

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6395

Methanesulfonic acid

CH4O3S

HCID8028

Tetrahydrofuran

C4H8O

2 次

HCID8058

n-Hexane

C6H14

HCID8857

Ethyl acetate

C4H8O2

HCID93218

2-Hydroxy-2-(3-phenoxyphenyl)acetonitrile

C14H11NO2

HCID23340392

未命名化合物

PRODUCTS

生成物

结构：CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1cc2ccccc2s1

HCID23340427

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8f32791e804a4eb2b92cfa8ecb969b3b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

[C:22](#[N:23])[CH:24]([c:25]1[cH:26][c:27]([O:31][c:32]2[cH:33][cH:34][cH:35][cH:36][cH:37]2)[cH:28][cH:29][cH:30]1)[OH:38].[C:45]([O:46][CH2:47][CH3:48])(=[O:49])[CH3:50].[CH2:51]1[O:52][CH2:53][CH2:54][CH2:55]1.[CH2:61]1[O:62][CH2:63][CH2:64][CH2:65]1.[CH3:17][S:18]([OH:19])(=[O:20])=[O:21].[CH3:39][CH2:40][CH2:41][CH2:42][CH2:43][CH3:44].[O:56]=[CH:57][N:58]([CH3:59])[CH3:60].[s:1]1[c:2]([CH:10]([C:11](=[O:12])[OH:13])[CH:14]([CH3:15])[CH3:16])[cH:3][c:4]2[c:5]1[cH:6][cH:7][cH:8][cH:9]2>>[s:1]1[c:2]([CH:10]([C:11](=[O:12])[O:13][CH:24]([C:22]#[N:23])[c:25]2[cH:26][c:27]([O:31][c:32]3[cH:33][cH:34][cH:35][cH:36][cH:37]3)[cH:28][cH:29][cH:30]2)[CH:14]([CH3:15])[CH3:16])[cH:3][c:4]2[c:5]1[cH:6][cH:7][cH:8][cH:9]2