HRID97046

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID8028

Tetrahydrofuran

C4H8O

结构：CCC(CC)(c1ccc(C=CC2(O)CCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)OC)c(F)c2)c(C)c1

HCID67065133

未命名化合物

PRODUCTS

生成物

HCID923

Sodium ion

Na+

结构：CCC(CC)(c1ccc(C=CC2(O)CCCC2)c(C)c1)c1ccc(-c2ccc(CC(=O)[O-])c(F)c2)c(C)c1

HCID178442118

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9e17e8aaaa484bf6a33bf8e906aba9cd
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[CH3:1][OH:2].[CH3:5][O:6][C:7]([CH2:8][c:9]1[c:10]([F:42])[cH:11][c:12](-[c:15]2[c:16]([CH3:41])[cH:17][c:18]([C:21]([CH2:22][CH3:23])([c:24]3[cH:25][c:26]([CH3:38])[c:27]([CH:30]=[CH:31][C:32]4([OH:37])[CH2:33][CH2:34][CH2:35][CH2:36]4)[cH:28][cH:29]3)[CH2:39][CH3:40])[cH:19][cH:20]2)[cH:13][cH:14]1)=[O:43].[Cl-:44].[NH4+:45].[Na+:4].[O:46]1[CH2:47][CH2:48][CH2:49][CH2:50]1.[OH-:3]>>[Na+:4].[O:6]=[C:7]([CH2:8][c:9]1[c:10]([F:42])[cH:11][c:12](-[c:15]2[c:16]([CH3:41])[cH:17][c:18]([C:21]([CH2:22][CH3:23])([c:24]3[cH:25][c:26]([CH3:38])[c:27]([CH:30]=[CH:31][C:32]4([OH:37])[CH2:33][CH2:34][CH2:35][CH2:36]4)[cH:28][cH:29]3)[CH2:39][CH3:40])[cH:19][cH:20]2)[cH:13][cH:14]1)[O-:43]