HRID105359

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID262

2,3-Butanediol

C4H10O2

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

结构：COC(OC)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl

HCID21201230

未命名化合物

PRODUCTS

生成物

结构：CC1OC(c2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)ccc2Cl)OC1C

HCID21201233

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-79894ae9543340008b0e160d9ab07168
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

[CH3:44][c:45]1[cH:46][cH:47][cH:48][cH:49][cH:50]1.[Cl:1][c:2]1[c:3]([CH:21]([O:22][CH3:23])[O:24][CH3:25])[cH:4][c:5](-[n:8]2[c:9](=[O:20])[n:10]([CH3:19])[c:11]([C:15]([F:16])([F:17])[F:18])[cH:12][c:13]2=[O:14])[cH:6][cH:7]1.[OH2:43].[OH:26][CH:27]([CH3:28])[CH:29]([CH3:30])[OH:31].[c:32]1([CH3:33])[cH:34][cH:35][c:36]([S:37]([OH:38])(=[O:39])=[O:40])[cH:41][cH:42]1>>[Cl:1][c:2]1[c:3]([CH:21]2[O:26][CH:27]([CH3:28])[CH:29]([CH3:30])[O:31]2)[cH:4][c:5](-[n:8]2[c:9](=[O:20])[n:10]([CH3:19])[c:11]([C:15]([F:16])([F:17])[F:18])[cH:12][c:13]2=[O:14])[cH:6][cH:7]1