HRID190326

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID239

beta-Alanine

C3H7NO2

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID8471

Triethylamine

C6H15N

HCID28123

Tetrahydroborate

H4B-

结构：O=Cc1cnc2sc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2c1

HCID86596035

未命名化合物

PRODUCTS

生成物

结构：O=C(O)CCNCc1cnc2sc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2c1

HCID11248067

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c82cd23523ec4bdf93fd070f8f12a110
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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