HRID102019

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID19660

Carbonate

CO3-2

HCID104967

Cesium(1+)

Cs+

2 次

结构：CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1

HCID11155794

2-Dicyclohexylphosphino-2',4',6'-triisoprophylbiphenyl

C33H49P

HCID11514385

1,1-Dimethylethyl N-(5-ethynyl-2,2-dimethyl-1,3-dioxan-5-yl)carbamate

C13H21NO4

HCID59407527

未命名化合物

PRODUCTS

生成物

结构：Cc1cccc(CCCOc2ccc(C#CC3(NC(=O)OC(C)(C)C)COC(C)(C)OC3)cc2C#N)c1

HCID66594390

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-89d36ef2fca44e16a54bb4d1a0e3305c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[Br:1][c:2]1[cH:3][cH:4][c:5]([O:10][CH2:11][CH2:12][CH2:13][c:14]2[cH:15][c:16]([CH3:20])[cH:17][cH:18][cH:19]2)[c:6]([C:7]#[N:8])[cH:9]1.[C:21]([CH3:22])([CH3:23])([CH3:24])[O:25][C:26]([NH:27][C:28]1([C:36]#[CH:37])[CH2:29][O:30][C:31]([CH3:34])([CH3:35])[O:32][CH2:33]1)=[O:38].[C:73](=[O:74])([O-:75])[O-:76].[CH3:79][C:80]#[N:81].[CH:39]1([P:40]([CH:41]2[CH2:42][CH2:43][CH2:44][CH2:45][CH2:46]2)[c:47]2[cH:48][cH:49][cH:50][cH:51][c:52]2-[c:53]2[c:54]([CH:55]([CH3:56])[CH3:57])[cH:58][c:59]([CH:60]([CH3:61])[CH3:62])[cH:63][c:64]2[CH:65]([CH3:66])[CH3:67])[CH2:68][CH2:69][CH2:70][CH2:71][CH2:72]1.[Cs+:77].[Cs+:78].[OH2:82]>>[c:2]1([C:37]#[C:36][C:28]2([NH:27][C:26]([O:25][C:21]([CH3:22])([CH3:23])[CH3:24])=[O:38])[CH2:29][O:30][C:31]([CH3:34])([CH3:35])[O:32][CH2:33]2)[cH:3][cH:4][c:5]([O:10][CH2:11][CH2:12][CH2:13][c:14]2[cH:15][c:16]([CH3:20])[cH:17][cH:18][cH:19]2)[c:6]([C:7]#[N:8])[cH:9]1