HRID2319342

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID222

Ammonia gas

H3N

HCID259

Bromide

Br-

HCID312

Chloride

Cl-

HCID8857

Ethyl acetate

C4H8O2

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

HCID29936

Fe+3 ion

Fe+3

结构：CC(C)(C)OC(=O)N1CCC(C2CCN(c3cnc(Cl)cn3)CC2)CC1

HCID59178890

未命名化合物

HCID178468203

未命名化合物

HCID178477777

未命名化合物

PRODUCTS

生成物

结构：Cc1cnc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cn1

HCID59178865

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-43c5eac6540441fdba84e9f178b6057c
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

[Br-:27].[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH:14]2[CH2:15][CH2:16][N:17]([c:20]3[n:21][cH:22][c:23]([Cl:26])[n:24][cH:25]3)[CH2:18][CH2:19]2)[CH2:12][CH2:13]1.[CH-:46]([C:47](=[O:48])[CH3:49])[C:50](=[O:51])[CH3:52].[CH3:28][Mg+:29].[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH3:37].[CH3:38][N:39]1[CH2:40][CH2:41][CH2:42][C:43]1=[O:44].[Cl-:30].[Fe+3:45].[NH3:31]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH:14]2[CH2:15][CH2:16][N:17]([c:20]3[n:21][cH:22][c:23]([CH3:32])[n:24][cH:25]3)[CH2:18][CH2:19]2)[CH2:12][CH2:13]1