HRID1207652

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID1344

1-Pyrrolidineethanamine

C6H14N2

HCID3283

Diethyl Ether

C4H10O

HCID6342

Acetonitrile

C2H3N

HCID6344

Dichloromethane

CH2Cl2

HCID8028

Tetrahydrofuran

C4H8O

结构：Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(Cl)c1Br

HCID11751416

6-Desamino 6-Chloro Etravirine

C20H13BrClN5O

PRODUCTS

生成物

HCID313

Hydrochloric Acid

ClH

结构：Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(NCCN2CCCC2)c1Br

HCID66934277

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-98ca5420ae3e499cadba25e425a33df3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[Br:1][c:2]1[c:3]([O:18][c:19]2[c:20]([CH3:28])[cH:21][c:22]([C:26]#[N:27])[cH:23][c:24]2[CH3:25])[n:4][c:5]([NH:9][c:10]2[cH:11][cH:12][c:13]([C:14]#[N:15])[cH:16][cH:17]2)[n:6][c:7]1[Cl:8].[CH2:43]([O:44][CH2:45][CH3:46])[CH3:47].[CH3:48][C:49]#[N:50].[Cl:51][CH2:52][Cl:53].[ClH:42].[N:34]1([CH2:39][CH2:40][NH2:41])[CH2:35][CH2:36][CH2:37][CH2:38]1.[O:29]1[CH2:30][CH2:31][CH2:32][CH2:33]1>>[Br:1][c:2]1[c:3]([O:18][c:19]2[c:20]([CH3:28])[cH:21][c:22]([C:26]#[N:27])[cH:23][c:24]2[CH3:25])[n:4][c:5]([NH:9][c:10]2[cH:11][cH:12][c:13]([C:14]#[N:15])[cH:16][cH:17]2)[n:6][c:7]1[NH:41][CH2:40][CH2:39][N:34]1[CH2:35][CH2:36][CH2:37][CH2:38]1.[ClH:8]