HRID818862

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6344

Dichloromethane

CH2Cl2

HCID8471

Triethylamine

C6H15N

HCID15413

Methyl tert-butyl ether

C5H12O

HCID19660

Carbonate

CO3-2

HCID521305

1-Chloroethyl carbonochloridate

C3H4Cl2O2

结构：CC12CCC(C(=O)Nc3ccc(Cl)cc3C(O)(C#CC3CC3)C(F)(F)F)(OC1=O)C2(C)C

HCID178421235

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-2dd669c2bcde49b2a79defb2515cda68
来源数据集: Test data from https://doi.org/10.1039/C8SC04228D
DOI: 10.1039/C8SC04228D
来源说明: Test data from https://doi.org/10.1039/C8SC04228D

反应 SMILES

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