HRID2334250

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID702

Ethanol

C2H6O

HCID3520

Guanidine

CH5N3

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID5360545

Sodium

结构：CCOC(=O)CCc1ccc(-c2ccc(CN3CCN(C(C)=O)CC3)cc2)c(OCCCOC)c1

HCID66906685

未命名化合物

PRODUCTS

生成物

HCID313

Hydrochloric Acid

ClH

结构：COCCCOc1cc(CCC(=O)NC(=N)N)ccc1-c1ccc(CN2CCN(C(C)=O)CC2)cc1

HCID178495363

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-70dd0395a62a465ab51600ba380655eb
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:7]([CH3:8])(=[O:9])[N:10]1[CH2:11][CH2:12][N:13]([CH2:16][c:17]2[cH:18][cH:19][c:20](-[c:23]3[c:24]([O:36][CH2:37][CH2:38][CH2:39][O:40][CH3:41])[cH:25][c:26]([CH2:29][CH2:30][C:31](=[O:32])[O:33][CH2:34][CH3:35])[cH:27][cH:28]3)[cH:21][cH:22]2)[CH2:14][CH2:15]1.[CH3:47][CH2:48][OH:49].[ClH:2].[NH2:3][C:4](=[NH:5])[NH2:6].[Na:1].[O:42]=[CH:43][N:44]([CH3:45])[CH3:46]>>[ClH:2].[NH:3]=[C:4]([NH:5][C:31]([CH2:30][CH2:29][c:26]1[cH:25][c:24]([O:36][CH2:37][CH2:38][CH2:39][O:40][CH3:41])[c:23](-[c:20]2[cH:19][cH:18][c:17]([CH2:16][N:13]3[CH2:12][CH2:11][N:10]([C:7]([CH3:8])=[O:9])[CH2:15][CH2:14]3)[cH:22][cH:21]2)[cH:28][cH:27]1)=[O:32])[NH2:6]