HRID2322356

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6342

Acetonitrile

C2H3N

HCID6580

Chloroacetamide

C2H4ClNO

HCID166653

Hydride

H-

结构：Cc1c(CN2CCN(c3nccnc3-c3ccc(O)cc3)CC2)cnn1C

HCID136351520

未命名化合物

PRODUCTS

生成物

HCID313

Hydrochloric Acid

ClH

结构：Cc1c(CN2CCN(c3nccnc3-c3ccc(OCC(N)=O)cc3)CC2)cnn1C

HCID59321785

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8e6ffecbeed94513b2f5242bc74b400d
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

[CH3:1][n:2]1[n:3][cH:4][c:5]([CH2:8][N:9]2[CH2:10][CH2:11][N:12]([c:15]3[n:16][cH:17][cH:18][n:19][c:20]3-[c:21]3[cH:22][cH:23][c:24]([OH:27])[cH:25][cH:26]3)[CH2:13][CH2:14]2)[c:6]1[CH3:7].[CH3:36][N:37]([CH3:38])[CH:39]=[O:40].[CH3:41][C:42]#[N:43].[Cl:30][CH2:31][C:32](=[O:33])[NH2:34].[ClH:35].[H-:28].[Na+:29].[OH2:44]>>[CH3:1][n:2]1[n:3][cH:4][c:5]([CH2:8][N:9]2[CH2:10][CH2:11][N:12]([c:15]3[n:16][cH:17][cH:18][n:19][c:20]3-[c:21]3[cH:22][cH:23][c:24]([O:27][CH2:31][C:32](=[O:33])[NH2:34])[cH:25][cH:26]3)[CH2:13][CH2:14]2)[c:6]1[CH3:7].[ClH:30]