HRID1231344

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6342

Acetonitrile

C2H3N

HCID8471

Triethylamine

C6H15N

HCID11776

Triphenylphosphine

C18H15P

HCID24290

未命名化合物

HCID30165

Iodide ion

I-

HCID13965008

tert-Butyl 4-ethynylbenzoate

C13H14O2

HCID178447249

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)c1ccc(C#Cc2cnc3nc(NC(=O)C(C)(C)C)nc(O)c3c2)cc1

HCID178450671

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a4ebbce62f524feb86a7855242ee1806
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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