HRID2317877

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID8900

Heptane

C7H16

结构：CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Cl

HCID170393

Butanoyl chloride, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-

C20H31ClO2

HCID11769652

3,5-dichloro-4-ethyl-2-hydroxyaniline

C8H9Cl2NO

PRODUCTS

生成物

结构：CCc1c(Cl)cc(NC(=O)C(CC)Oc2ccc(C(C)(C)CC)cc2C(C)(C)CC)c(O)c1Cl

HCID175569

Butanamide, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-

C28H39Cl2NO3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b3914930d51b4d7b985c05f3173c2ea2
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

[CH3:19][C:20]([CH2:21][CH3:22])([CH3:23])[c:24]1[c:25]([O:26][CH:27]([C:28](=[O:29])[Cl:30])[CH2:31][CH3:32])[cH:33][cH:34][c:35]([C:37]([CH2:38][CH3:39])([CH3:40])[CH3:41])[cH:36]1.[CH3:3][C:4](=[O:5])[O-:6].[CH3:42][CH2:43][CH2:44][CH2:45][CH2:46][CH2:47][CH3:48].[CH3:49][c:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1.[Cl:7][c:8]1[c:9]([OH:18])[c:10]([NH2:11])[cH:12][c:13]([Cl:17])[c:14]1[CH2:15][CH3:16].[Na+:2].[OH2:1]>>[Cl:7][c:8]1[c:9]([OH:18])[c:10]([NH:11][C:28]([CH:27]([O:26][c:25]2[c:24]([C:20]([CH3:19])([CH2:21][CH3:22])[CH3:23])[cH:36][c:35]([C:37]([CH2:38][CH3:39])([CH3:40])[CH3:41])[cH:34][cH:33]2)[CH2:31][CH3:32])=[O:29])[cH:12][c:13]([Cl:17])[c:14]1[CH2:15][CH3:16]