HRID146540

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6344

Dichloromethane

CH2Cl2

HCID7918

Acetic anhydride

C4H6O3

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

结构：COc1ccc(Nc2ncc(CN3CCNCC3)cc2-c2nc(C)nc3[nH]cnc23)cn1

HCID178492161

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(Nc2ncc(CN3CCN(C(C)=O)CC3)cc2-c2nc(C)nc3[nH]cnc23)cn1

HCID178492162

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d76604c91c4a4f34b952eb738942453f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH3:15][O:16][c:17]1[cH:18][cH:19][c:20]([NH:23][c:24]2[n:25][cH:26][c:27]([CH2:40][N:41]3[CH2:42][CH2:43][NH:44][CH2:45][CH2:46]3)[cH:28][c:29]2-[c:30]2[c:31]3[n:32][cH:33][nH:34][c:35]3[n:36][c:37]([CH3:39])[n:38]2)[cH:21][n:22]1.[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH3:7].[CH3:58][CH2:59][O:60][C:61]([CH3:62])=[O:63].[CH3:8][C:9](=[O:10])[O:11][C:12]([CH3:13])=[O:14].[Cl-:55].[Cl:47][CH2:48][Cl:49].[NH4+:56].[O:50]=[CH:51][N:52]([CH3:53])[CH3:54].[OH2:57]>>[CH3:8][C:9](=[O:10])[N:44]1[CH2:43][CH2:42][N:41]([CH2:40][c:27]2[cH:26][n:25][c:24]([NH:23][c:20]3[cH:19][cH:18][c:17]([O:16][CH3:15])[n:22][cH:21]3)[c:29](-[c:30]3[c:31]4[n:32][cH:33][nH:34][c:35]4[n:36][c:37]([CH3:39])[n:38]3)[cH:28]2)[CH2:46][CH2:45]1