HRID211917

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID15413

Methyl tert-butyl ether

C5H12O

HCID82129

Carbonochloridic acid, 4-nitrophenyl ester

C7H4ClNO4

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-823b4c094fa6488cbdae872c2ede6a55
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[CH3:48][O:49][C:50]([CH3:51])([CH3:52])[CH3:53].[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:35][C:36]([O:37][c:38]1[cH:39][cH:40][c:41]([N+:42]([O-:43])=[O:44])[cH:45][cH:46]1)=[O:47].[Na+:34].[OH-:33]>>[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