HRID1546766

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID7912

Diisopropylamine

C6H15N

HCID8028

Tetrahydrofuran

C4H8O

HCID8058

n-Hexane

C6H14

HCID8857

Ethyl acetate

C4H8O2

HCID28486

Lithium ion

Li+

HCID144958

2-Chloro-4-trifluoromethylpyridine

C6H3ClF3N

HCID5062348

未命名化合物

HCID12151539

未命名化合物

HCID178418339

Butyllithium

C4H9Li

PRODUCTS

生成物

结构：COc1cc(C)c(C(O)c2c(C(F)(F)F)ccnc2Cl)cc1OCc1ccccc1

HCID12151540

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-196167977fd7489bbf60bbf766032158
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

[C:53](=[O:54])([OH:55])[O-:56].[CH2:1]([Li:2])[CH2:3][CH2:4][CH3:5].[CH2:32]([c:33]1[cH:34][cH:35][cH:36][cH:37][cH:38]1)[O:39][c:40]1[c:41]([O:49][CH3:50])[cH:42][c:43]([CH3:48])[c:44]([CH:45]=[O:46])[cH:47]1.[CH3:58][CH2:59][O:60][C:61](=[O:62])[CH3:63].[CH3:69][CH2:70][CH2:71][CH2:72][CH2:73][CH3:74].[CH:13]([N-:14][CH:15]([CH3:16])[CH3:17])([CH3:18])[CH3:19].[CH:6]([NH:7][CH:8]([CH3:9])[CH3:10])([CH3:11])[CH3:12].[Cl-:51].[Cl:21][c:22]1[n:23][cH:24][cH:25][c:26]([C:28]([F:29])([F:30])[F:31])[cH:27]1.[Li+:20].[NH4+:52].[Na+:57].[O:64]1[CH2:65][CH2:66][CH2:67][CH2:68]1>>[Cl:21][c:22]1[n:23][cH:24][cH:25][c:26]([C:28]([F:29])([F:30])[F:31])[c:27]1[CH:45]([c:44]1[c:43]([CH3:48])[cH:42][c:41]([O:49][CH3:50])[c:40]([O:39][CH2:32][c:33]2[cH:34][cH:35][cH:36][cH:37][cH:38]2)[cH:47]1)[OH:46]