HRID1564929

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+

HCID2724942

未命名化合物

HCID3034645

pyrrolidine-3-carboxylic acid

C5H9NO2

结构：CCc1c(C=O)cccc1-c1nnc(-c2ccc(CC(C)C)c(C#N)c2)s1

HCID86659000

未命名化合物

PRODUCTS

生成物

结构：CCc1c(CN2CCC(C(=O)O)C2)cccc1-c1nnc(-c2ccc(CC(C)C)c(C#N)c2)s1

HCID54577371

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e3f2c7bd72244e56b60112935d289832
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:36]([OH:37])(=[O:38])[CH3:39].[C:40]([O:41][BH-:42]([O:43][C:44](=[O:45])[CH3:46])[O:47][C:48](=[O:49])[CH3:50])(=[O:51])[CH3:52].[CH2:1]([CH3:2])[c:3]1[c:4](-[c:11]2[n:12][n:13][c:14](-[c:16]3[cH:17][cH:18][c:19]([CH2:24][CH:25]([CH3:26])[CH3:27])[c:20]([C:21]#[N:22])[cH:23]3)[s:15]2)[cH:5][cH:6][cH:7][c:8]1[CH:9]=[O:10].[CH3:54][CH2:55][OH:56].[NH:28]1[CH2:29][CH:30]([C:33](=[O:34])[OH:35])[CH2:31][CH2:32]1.[Na+:53]>>[CH2:1]([CH3:2])[c:3]1[c:4](-[c:11]2[n:12][n:13][c:14](-[c:16]3[cH:17][cH:18][c:19]([CH2:24][CH:25]([CH3:26])[CH3:27])[c:20]([C:21]#[N:22])[cH:23]3)[s:15]2)[cH:5][cH:6][cH:7][c:8]1[CH2:9][N:28]1[CH2:29][CH:30]([C:33](=[O:34])[OH:35])[CH2:31][CH2:32]1