HRID2327194

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID962

Water

H2O

2 次

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID7910

4-Methyl-2-pentanol

C6H14O

HCID11529063

4-Amino-3-methoxy-N-(1-methyl-4-piperidinyl)benzamide

C14H21N3O2

HCID86617565

10-Chloro-6-methyl-2-(2-oxocyclopentyl)-2,6,9,11-tetrazabicyclo[5.4.0]undeca-7,9,11-trien-5-one

C13H15ClN4O2

PRODUCTS

生成物

结构：COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1=O)CCC(=O)N2C

HCID68684008

3-methoxy-4-[[6-methyl-5-oxo-2-(2-oxocyclopentyl)-2,6,9,11-tetrazabicyclo[5.4.0]undeca-7,9,11-trien-10-yl]amino]-N-(1-methyl-4-piperidyl)benzamide

C27H35N7O4

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0ff473b4efc94debafe16e99ab5bb099
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

[CH3:53][CH:54]([CH3:55])[CH2:56][CH:57]([OH:58])[CH3:59].[CH3:60][OH:61].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:11]([n:12]1)[N:10]([CH:13]1[C:14](=[O:18])[CH2:15][CH2:16][CH2:17]1)[CH2:9][CH2:8][C:7](=[O:19])[N:6]2[CH3:20].[NH2:21][c:22]1[c:23]([O:38][CH3:39])[cH:24][c:25]([C:26](=[O:27])[NH:28][CH:29]2[CH2:30][CH2:31][N:32]([CH3:35])[CH2:33][CH2:34]2)[cH:36][cH:37]1.[OH2:40].[OH2:52].[c:41]1([CH3:42])[cH:43][cH:44][c:45]([S:46]([OH:47])(=[O:48])=[O:49])[cH:50][cH:51]1>>[c:2]1([NH:21][c:22]2[c:23]([O:38][CH3:39])[cH:24][c:25]([C:26](=[O:27])[NH:28][CH:29]3[CH2:30][CH2:31][N:32]([CH3:35])[CH2:33][CH2:34]3)[cH:36][cH:37]2)[n:3][cH:4][c:5]2[c:11]([n:12]1)[N:10]([CH:13]1[C:14](=[O:18])[CH2:15][CH2:16][CH2:17]1)[CH2:9][CH2:8][C:7](=[O:19])[N:6]2[CH3:20]