HRID808693

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID6344

Dichloromethane

CH2Cl2

HCID85368

4-Ethylbenzoyl chloride

C9H9ClO

结构：CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1

HCID446804

Dabigatran ethyl ester

C27H29N7O3

PRODUCTS

生成物

结构：CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)NC(=O)c3ccc(CC)cc3)cc1)n2C)c1ccccn1

HCID140409611

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-40d69d0c781a4a4390b8df29302e90cf
来源数据集: Test data from https://doi.org/10.1039/C8SC04228D
DOI: 10.1039/C8SC04228D
来源说明: Test data from https://doi.org/10.1039/C8SC04228D

反应 SMILES

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