HRID192499

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID7912

Diisopropylamine

C6H15N

HCID8028

Tetrahydrofuran

C4H8O

HCID8058

n-Hexane

C6H14

HCID11202

1-Propene, 2-bromo-

C3H5Br

HCID53630747

未命名化合物

结构：O=C(O)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1

HCID87560665

未命名化合物

HCID178418339

未命名化合物

PRODUCTS

生成物

结构：CC#CC(=O)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1

HCID46701621

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-02d19cf8a73d4f7a9bcbdef7a8ebb121
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

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