HRID2141686

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID259

Bromide

Br-

HCID312

Chloride

Cl-

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

HCID16028

Tetrabutylammonium

C16H36N+

HCID79993

2-Pentanone, 5-chloro-

C5H9ClO

HCID166653

Hydride

H-

结构：CC(C)(C)OC(=O)N1CCC(Nc2nc3ccccc3[nH]2)CC1

HCID22036999

未命名化合物

PRODUCTS

生成物

结构：CC(=O)CCCn1c(NC2CCN(C(=O)OC(C)(C)C)CC2)nc2ccccc21

HCID22009233

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8e2ef789d2b941c7b8466d52ccf0b3e9
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

[Br-:35].[C:53](=[O:54])([OH:55])[O-:56].[CH2:36]([N+:37]([CH2:38][CH2:39][CH2:40][CH3:41])([CH2:42][CH2:43][CH2:44][CH3:45])[CH2:46][CH2:47][CH2:48][CH3:49])[CH2:50][CH2:51][CH3:52].[CH3:58][N:59]([CH3:60])[CH:61]=[O:62].[Cl-:33].[Cl:26][CH2:27][CH2:28][CH2:29][C:30]([CH3:31])=[O:32].[H-:24].[NH4+:34].[Na+:25].[Na+:57].[O:63]1[CH2:64][CH2:65][CH2:66][CH2:67]1.[nH:1]1[c:2]([NH:10][CH:11]2[CH2:12][CH2:13][N:14]([C:17](=[O:18])[O:19][C:20]([CH3:21])([CH3:22])[CH3:23])[CH2:15][CH2:16]2)[n:3][c:4]2[c:5]1[cH:6][cH:7][cH:8][cH:9]2>>[n:1]1([CH2:27][CH2:28][CH2:29][C:30]([CH3:31])=[O:32])[c:2]([NH:10][CH:11]2[CH2:12][CH2:13][N:14]([C:17](=[O:18])[O:19][C:20]([CH3:21])([CH3:22])[CH3:23])[CH2:15][CH2:16]2)[n:3][c:4]2[c:5]1[cH:6][cH:7][cH:8][cH:9]2