HRID193359

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID1882

7-(2-Chloroethyl)theophylline

C9H11ClN4O2

HCID7909

4-Methyl-2-pentanone

C6H12O

HCID19660

Carbonate

CO3-2

HCID30165

Iodide ion

I-

HCID702235

未命名化合物

PRODUCTS

生成物

结构：Cn1c(=O)c2c(ncn2CCN2CCC(c3c[nH]c4ccccc34)CC2)n(C)c1=O

HCID71304

Tameridone

C22H26N6O2

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fdbd7052731f41ddb2f7339a12c3075f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[CH3:41][CH:42]([CH3:43])[CH2:44][C:45](=[O:46])[CH3:47].[Cl:1][CH2:2][CH2:3][n:4]1[cH:5][n:6][c:7]2[n:8]([CH3:16])[c:9](=[O:15])[n:10]([CH3:14])[c:11](=[O:13])[c:12]12.[I-:39].[K+:38].[NH:17]1[CH2:18][CH2:19][CH:20]([c:23]2[cH:24][nH:25][c:26]3[cH:27][cH:28][cH:29][cH:30][c:31]23)[CH2:21][CH2:22]1.[Na+:32].[Na+:33].[O-:34][C:35](=[O:36])[O-:37].[OH2:40]>>[CH2:2]([CH2:3][n:4]1[cH:5][n:6][c:7]2[n:8]([CH3:16])[c:9](=[O:15])[n:10]([CH3:14])[c:11](=[O:13])[c:12]12)[N:17]1[CH2:18][CH2:19][CH:20]([c:23]2[cH:24][nH:25][c:26]3[cH:27][cH:28][cH:29][cH:30][c:31]23)[CH2:21][CH2:22]1