HRID2342526

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID6342

Acetonitrile

C2H3N

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID15946517

tert-Butyl 4-(3-bromopropyl)piperazine-1-carboxylate

C12H23BrN2O2

结构：Cn1cnc2c(C#N)nc(-c3cc(Cl)c(O)c(C(F)(F)F)c3)cc21

HCID136189044

未命名化合物

PRODUCTS

生成物

结构：Cn1cnc2c(C#N)nc(-c3cc(Cl)c(OCCCN4CCN(C(=O)OC(C)(C)C)CC4)c(C(F)(F)F)c3)cc21

HCID57657548

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6ce8e5b1da234767a95dd03723c82eb4
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([CH2:14][CH2:15][CH2:16][Br:17])[CH2:12][CH2:13]1.[C:42](=[O:43])([O-:44])[O-:45].[CH3:48][CH2:49][O:50][C:51](=[O:52])[CH3:53].[CH3:54][C:55]#[N:56].[Cl:18][c:19]1[cH:20][c:21](-[c:30]2[cH:31][c:32]3[c:33]([c:34]([C:36]#[N:37])[n:35]2)[n:38][cH:39][n:40]3[CH3:41])[cH:22][c:23]([C:26]([F:27])([F:28])[F:29])[c:24]1[OH:25].[K+:46].[K+:47].[OH2:57]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([CH2:14][CH2:15][CH2:16][O:25][c:24]2[c:19]([Cl:18])[cH:20][c:21](-[c:30]3[cH:31][c:32]4[c:33]([c:34]([C:36]#[N:37])[n:35]3)[n:38][cH:39][n:40]4[CH3:41])[cH:22][c:23]2[C:26]([F:27])([F:28])[F:29])[CH2:12][CH2:13]1