HRID212122

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID8258

2-Methyl-3-butyn-2-ol

C5H8O

HCID8471

Triethylamine

C6H15N

HCID24350

Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)

CuI

结构：CC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)cc1)CN(C(=O)OC(C)(C)C)c1nc(Br)cs1

HCID68995627

未命名化合物

结构：Cl[Pd-2](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1

HCID178418903

未命名化合物

PRODUCTS

生成物

结构：CC(C)(O)C#Cc1csc(N(CC(Cc2ccc(C(F)(F)F)cc2)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1

HCID68991968

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-27784c42844349cd89d1efd5ae098359
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:1][c:2]1[n:3][c:4]([N:7]([CH2:8][CH:9]([CH2:10][c:11]2[cH:12][cH:13][c:14]([C:17]([F:18])([F:19])[F:20])[cH:15][cH:16]2)[NH:21][C:22]([O:23][C:24]([CH3:25])([CH3:26])[CH3:27])=[O:28])[C:29](=[O:30])[O:31][C:32]([CH3:33])([CH3:34])[CH3:35])[s:5][cH:6]1.[CH3:36][C:37]([CH3:38])([C:39]#[CH:40])[OH:41].[CH3:42][CH2:43][N:44]([CH2:45][CH3:46])[CH2:47][CH3:48].[Cl:49][Pd-2:50]([Cl:51])([PH:52]([c:53]1[cH:54][cH:55][cH:56][cH:57][cH:58]1)([c:59]1[cH:60][cH:61][cH:62][cH:63][cH:64]1)[c:65]1[cH:66][cH:67][cH:68][cH:69][cH:70]1)[PH:71]([c:72]1[cH:73][cH:74][cH:75][cH:76][cH:77]1)([c:78]1[cH:79][cH:80][cH:81][cH:82][cH:83]1)[c:84]1[cH:85][cH:86][cH:87][cH:88][cH:89]1.[Cu:90][I:91]>>[c:2]1([C:40]#[C:39][C:37]([CH3:36])([CH3:38])[OH:41])[n:3][c:4]([N:7]([CH2:8][CH:9]([CH2:10][c:11]2[cH:12][cH:13][c:14]([C:17]([F:18])([F:19])[F:20])[cH:15][cH:16]2)[NH:21][C:22]([O:23][C:24]([CH3:25])([CH3:26])[CH3:27])=[O:28])[C:29](=[O:30])[O:31][C:32]([CH3:33])([CH3:34])[CH3:35])[s:5][cH:6]1