HRID1538829

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID81531

Diisopropylethylamine

C8H19N

HCID498716

未命名化合物

HCID58706331

未命名化合物

结构：COC(=O)C(C)(C)c1ccc(C(=O)NC2CCNCC2)cc1

HCID68459381

未命名化合物

PRODUCTS

生成物

结构：CCOc1cc(CN2CCC(NC(=O)c3ccc(C(C)(C)C(=O)OC)cc3)CC2)cc(OCC)c1-n1cncn1

HCID68457941

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0f0c173a4b2347b3a39af8e36b753e18
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

[C:42]([BH3-:43])#[N:44].[CH2:23]([CH3:24])[O:25][c:26]1[cH:27][c:28]([CH:29]=[O:30])[cH:31][c:32]([O:39][CH2:40][CH3:41])[c:33]1-[n:34]1[n:35][cH:36][n:37][cH:38]1.[CH2:46]([N:47]([CH:48]([CH3:49])[CH3:50])[CH:51]([CH3:52])[CH3:53])[CH3:54].[CH3:1][O:2][C:3]([C:4]([CH3:5])([c:6]1[cH:7][cH:8][c:9]([C:12]([NH:13][CH:14]2[CH2:15][CH2:16][NH:17][CH2:18][CH2:19]2)=[O:20])[cH:10][cH:11]1)[CH3:21])=[O:22].[CH3:55][CH2:56][OH:57].[CH3:58][C:59](=[O:60])[OH:61].[Na+:45]>>[CH3:1][O:2][C:3]([C:4]([CH3:5])([c:6]1[cH:7][cH:8][c:9]([C:12]([NH:13][CH:14]2[CH2:15][CH2:16][N:17]([CH2:29][c:28]3[cH:27][c:26]([O:25][CH2:23][CH3:24])[c:33](-[n:34]4[n:35][cH:36][n:37][cH:38]4)[c:32]([O:39][CH2:40][CH3:41])[cH:31]3)[CH2:18][CH2:19]2)=[O:20])[cH:10][cH:11]1)[CH3:21])=[O:22]