HRID2329096

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID769

Bicarbonate Ion

CHO3-

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID6344

Dichloromethane

CH2Cl2

2 次

HCID25134

Boron tribromide

BBr3

结构：O=c1[nH]c(-c2ccc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3CCCOCc3ccccc3)cc2F)no1

HCID136149945

未命名化合物

PRODUCTS

生成物

结构：O=c1[nH]c(-c2ccc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3CCCO)cc2F)no1

HCID136149988

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5aad700c0fc34fd08ec5bca9542fa32d
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

[B:42]([Br:43])([Br:44])[Br:45].[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][CH2:9][CH2:10][CH2:11][c:12]1[n:13][c:14](-[c:32]2[cH:33][cH:34][c:35]([C:38]([F:39])([F:40])[F:41])[cH:36][cH:37]2)[s:15][c:16]1[CH2:17][O:18][c:19]1[cH:20][c:21]([F:31])[c:22](-[c:25]2[n:26][o:27][c:28](=[O:30])[nH:29]2)[cH:23][cH:24]1.[CH3:46][C:47]([CH3:48])=[O:49].[CH3:61][OH:62].[Cl:50][CH2:51][Cl:52].[Cl:58][CH2:59][Cl:60].[Na+:57].[O-:53][C:54]([OH:55])=[O:56]>>[OH:8][CH2:9][CH2:10][CH2:11][c:12]1[n:13][c:14](-[c:32]2[cH:33][cH:34][c:35]([C:38]([F:39])([F:40])[F:41])[cH:36][cH:37]2)[s:15][c:16]1[CH2:17][O:18][c:19]1[cH:20][c:21]([F:31])[c:22](-[c:25]2[n:26][o:27][c:28](=[O:30])[nH:29]2)[cH:23][cH:24]1