HRID2316058

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID271

Calcium ion

Ca+2

HCID312

Chloride

Cl-

2 次

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID28123

Tetrahydroborate

H4B-

结构：CCCCc1nc(C)n(-c2ccc(OC(C)(C)C(=O)OCC)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1

HCID57460927

未命名化合物

PRODUCTS

生成物

结构：CCCCc1nc(C)n(-c2ccc(OC(C)(C)CO)cc2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1

HCID57460929

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fdd2706c7df941de93414881b3c9f4c3
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

[BH4-:1].[CH2:6]([CH2:7][CH2:8][CH3:9])[c:10]1[n:11][c:12]([CH3:47])[n:13](-[c:32]2[cH:33][cH:34][c:35]([O:36][C:37]([C:38](=[O:39])[O:40][CH2:41][CH3:42])([CH3:43])[CH3:44])[cH:45][cH:46]2)[c:14](=[O:31])[c:15]1[CH2:16][c:17]1[cH:18][cH:19][c:20](-[c:23]2[c:24]([C:29]#[N:30])[cH:25][cH:26][cH:27][cH:28]2)[cH:21][cH:22]1.[CH3:53][CH2:54][OH:55].[CH3:56][CH2:57][O:58][C:59](=[O:60])[CH3:61].[Ca+2:5].[Cl-:3].[Cl-:4].[Na+:2].[O:48]1[CH2:49][CH2:50][CH2:51][CH2:52]1>>[CH2:6]([CH2:7][CH2:8][CH3:9])[c:10]1[n:11][c:12]([CH3:47])[n:13](-[c:32]2[cH:33][cH:34][c:35]([O:36][C:37]([CH2:38][OH:39])([CH3:43])[CH3:44])[cH:45][cH:46]2)[c:14](=[O:31])[c:15]1[CH2:16][c:17]1[cH:18][cH:19][c:20](-[c:23]2[c:24]([C:29]#[N:30])[cH:25][cH:26][cH:27][cH:28]2)[cH:21][cH:22]1