HRID1573092

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8471

Triethylamine

C6H15N

HCID19660

Carbonate

CO3-2

HCID521305

1-Chloroethyl carbonochloridate

C3H4Cl2O2

结构：CC(=O)Nc1ccc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F

HCID21028954

未命名化合物

PRODUCTS

生成物

结构：O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1

HCID3203

(+/-)-Efavirenz

C14H9ClF3NO2

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4cb1cb0264b44255b2e4a9db3e19ebfa
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[CH3:23][CH2:24][N:25]([CH2:26][CH3:27])[CH2:28][CH3:29].[CH3:44][c:45]1[cH:46][cH:47][cH:48][cH:49][cH:50]1.[CH:51]([N:52]([CH3:53])[CH3:54])=[O:55].[Cl:1][c:2]1[cH:3][c:4]([C:12]([C:13]([F:14])([F:15])[F:16])([C:17]#[C:18][CH:19]2[CH2:20][CH2:21]2)[OH:22])[c:5]([NH:8][C:9]([CH3:10])=[O:11])[cH:6][cH:7]1.[Cl:30][C:31]([O:32][CH:33]([Cl:34])[CH3:35])=[O:36].[K+:37].[K+:38].[O-:39][C:40]([O-:41])=[O:42].[OH2:43]>>[Cl:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][cH:7]1)[NH:8][C:9](=[O:11])[O:22][C:12]2([C:13]([F:14])([F:15])[F:16])[C:17]#[C:18][CH:19]1[CH2:20][CH2:21]1