HRID2017120

反应详情

EQUATION

反应方程式

REACTANTS

反应物

结构：CC(C)(C)OC(=O)N1CCN(C[B-](F)(F)F)CC1.[K+]

HCID45588144

Potassium {[4-(tert-butoxycarbonyl)piperazin-1-yl]methyl}(trifluoro)borate(1-)

C10H19BF3KN2O2

结构：Cc1cc(C)c(CN2CCc3c(Cl)cc(Br)c(Cl)c3C2=O)c(OCc2ccccc2)n1

HCID86723728

7-Bromo-5,8-dichloro-2-[[4,6-dimethyl-2-(phenylmethoxy)-3-pyridinyl]methyl]-3,4-dihydro-1(2H)-isoquinolinone

C24H21BrCl2N2O2

PRODUCTS

生成物

结构：Cc1cc(C)c(CN2CCc3c(Cl)cc(CN4CCN(C(=O)OC(C)(C)C)CC4)c(Cl)c3C2=O)c(OCc2ccccc2)n1

HCID178425086

未命名化合物

AUXILIARIES

试剂、催化剂与溶剂

试剂HCID962

Water

H2O

试剂HCID62657

Tripotassium phosphate

K3O4P

结构：CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC(C)(C)P(C(C)(C)C)C(C)(C)C.[Pd]

催化剂HCID2734558

Bis(tri-tert-butylphosphine)palladium(0)

C24H54P2Pd

溶剂HCID1140

Toluene

C7H8

内标HCID11766

9-Phenylanthracene

C20H14

CONDITIONS

反应条件

温度: 100 °C

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6835affb794c4979a779ac55ce404a58
来源数据集: 39k HTE dataset from Pfizer
DOI: 10.1038/s41557
原始链接: 查看来源
来源说明: 39k HTE dataset from Pfizer

反应 SMILES

[CH3:1][c:2]1[n:30][c:21]([O:22][CH2:23][c:24]2[cH:29][cH:28][cH:27][cH:26][cH:25]2)[c:6]([CH2:7][N:8]3[C:19](=[O:20])[c:18]([c:11]4[CH2:10][CH2:9]3)[c:16]([Cl:17])[c:15](Br)[cH:14][c:12]4[Cl:13])[c:4]([CH3:5])[cH:3]1.[K+].[CH3:31][C:32]([O:35][C:36]([N:38]1[CH2:44][CH2:43][N:41]([CH2:42][B-](F)(F)F)[CH2:40][CH2:39]1)=[O:37])([CH3:34])[CH3:33]>>[CH3:1][c:2]1[n:30][c:21]([O:22][CH2:23][c:24]2[cH:29][cH:28][cH:27][cH:26][cH:25]2)[c:6]([CH2:7][N:8]3[C:19](=[O:20])[c:18]([c:11]4[CH2:10][CH2:9]3)[c:16]([Cl:17])[c:15]([CH2:42][N:41]5[CH2:43][CH2:44][N:38]([C:36]([O:35][C:32]([CH3:34])([CH3:33])[CH3:31])=[O:37])[CH2:39][CH2:40]5)[cH:14][c:12]4[Cl:13])[c:4]([CH3:5])[cH:3]1