HRID1559111

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID6344

Dichloromethane

CH2Cl2

HCID81956

Carbonochloridic acid, octyl ester

C9H17ClO2

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：CCCCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1

HCID140409595

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8cb7a74a2f684a8cbb927bc7897a3ca6
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][OH:52].[Cl:39][C:40](=[O:41])[O:42][CH2:43][CH2:44][CH2:45][CH2:46][CH2:47][CH2:48][CH2:49][CH3:50].[Cl:53][CH2:54][Cl:55].[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:40](=[O:41])[O:42][CH2:43][CH2:44][CH2:45][CH2:46][CH2:47][CH2:48][CH2:49][CH3:50])[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