HRID1567030

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID7910

4-Methyl-2-pentanol

C6H14O

HCID11529063

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

C14H21N3O2

HCID86617545

2-Chloro-5,7,8,9-tetrahydro-9-(2-methoxy-1-methylethyl)-5-methyl-6H-pyrimido[4,5-b][1,4]diazepin-6-one

C12H17ClN4O2

PRODUCTS

生成物

结构：COCC(C)N1CCC(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc21

HCID68683515

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-84150b04bc7c42de8f96453cc38214ff
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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