HRID99147

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID313

Hydrochloric Acid

ClH

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID7237

o-Xylene

C8H10

HCID8857

Ethyl acetate

C4H8O2

HCID10422

Azetidine

C3H7N

HCID26255

Tetrafluoroborate

BF4-

HCID105144

Palladium(2+)

Pd+2

HCID4060964

未命名化合物

HCID4574913

未命名化合物

结构：CCCCN1CCN(c2ccc(Br)cc2C2CCC(C)(C)CC2)CC1

HCID23141738

未命名化合物

PRODUCTS

生成物

结构：CCCCN1CCN(c2ccc(N3CCC3)cc2C2CCC(C)(C)CC2)CC1

HCID59769431

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f495682c3a834190b6bba8b5f9bdaea2
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

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