HRID1573685

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID311

Citric acid

C6H8O7

HCID923

Sodium ion

Na+

HCID3776

Isopropanol

C3H8O

HCID6341

Ethanamine

C2H7N

HCID8013

1,3-Propanedithiol

C3H8S2

HCID28123

Tetrahydroborate

H4B-

结构：COc1cc(CC(=O)NCCOCc2ccc(C)c(C)c2)ccc1OCCN=[N+]=[N-]

HCID21835821

未命名化合物

PRODUCTS

生成物

结构：COc1cc(CC(=O)NCCOCc2ccc(C)c(C)c2)ccc1OCCN

HCID21835834

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1ae12656f4194fce92a6f134fa01e563
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

[BH4-:39].[CH2:34]([SH:35])[CH2:36][CH2:37][SH:38].[CH3:1][c:2]1[cH:3][c:4]([CH2:5][O:6][CH2:7][CH2:8][NH:9][C:10]([CH2:11][c:12]2[cH:13][c:14]([O:24][CH3:25])[c:15]([O:18][CH2:19][CH2:20][N:21]=[N+:22]=[N-:23])[cH:16][cH:17]2)=[O:26])[cH:27][cH:28][c:29]1[CH3:30].[CH3:31][CH2:32][NH2:33].[CH:41]([OH:42])([CH3:43])[CH3:44].[Na+:40].[OH:45][C:46]([CH2:47][C:48]([C:49](=[O:50])[OH:51])([CH2:52][C:53](=[O:54])[OH:55])[OH:56])=[O:57]>>[CH3:1][c:2]1[cH:3][c:4]([CH2:5][O:6][CH2:7][CH2:8][NH:9][C:10]([CH2:11][c:12]2[cH:13][c:14]([O:24][CH3:25])[c:15]([O:18][CH2:19][CH2:20][NH2:21])[cH:16][cH:17]2)=[O:26])[cH:27][cH:28][c:29]1[CH3:30]