HRID2144452

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID11776

Triphenylphosphine

C18H15P

4 次

HCID23938

Palladium

HCID31268

Pyrrolidine

C4H9N

HCID69393

3-Methoxypropyne

C4H6O

结构：CN1C(=O)C(c2ccc(OC(F)F)cc2)(c2cccc(Br)c2)N=C1N

HCID59790307

未命名化合物

PRODUCTS

生成物

结构：COCC#Cc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1

HCID57435886

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c14e6adf59d44b1ab2774898f5c7c792
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[CH2:32]1[CH2:33][NH:34][CH2:35][CH2:36]1.[CH3:26][O:27][CH2:28][C:29]#[CH:30].[NH2:1][C:2]1=[N:3][C:4]([c:9]2[cH:10][cH:11][c:12]([O:15][CH:16]([F:17])[F:18])[cH:13][cH:14]2)([c:19]2[cH:20][c:21]([Br:25])[cH:22][cH:23][cH:24]2)[C:5](=[O:8])[N:6]1[CH3:7].[OH2:31].[Pd:37].[c:38]1([P:39]([c:40]2[cH:41][cH:42][cH:43][cH:44][cH:45]2)[c:46]2[cH:47][cH:48][cH:49][cH:50][cH:51]2)[cH:52][cH:53][cH:54][cH:55][cH:56]1.[c:57]1([P:58]([c:59]2[cH:60][cH:61][cH:62][cH:63][cH:64]2)[c:65]2[cH:66][cH:67][cH:68][cH:69][cH:70]2)[cH:71][cH:72][cH:73][cH:74][cH:75]1.[c:76]1([P:77]([c:78]2[cH:79][cH:80][cH:81][cH:82][cH:83]2)[c:84]2[cH:85][cH:86][cH:87][cH:88][cH:89]2)[cH:90][cH:91][cH:92][cH:93][cH:94]1.[c:95]1([P:96]([c:97]2[cH:98][cH:99][cH:100][cH:101][cH:102]2)[c:103]2[cH:104][cH:105][cH:106][cH:107][cH:108]2)[cH:109][cH:110][cH:111][cH:112][cH:113]1>>[NH2:1][C:2]1=[N:3][C:4]([c:9]2[cH:10][cH:11][c:12]([O:15][CH:16]([F:17])[F:18])[cH:13][cH:14]2)([c:19]2[cH:20][c:21]([C:30]#[C:29][CH2:28][O:27][CH3:26])[cH:22][cH:23][cH:24]2)[C:5](=[O:8])[N:6]1[CH3:7]