HRID1539100

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID769

Bicarbonate Ion

CHO3-

HCID813

Potassium cation

K+

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID3776

Isopropanol

C3H8O

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-becdc13374564324bad3d46430832352
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[C:1](=[O:2])([OH:3])[O-:4].[CH3:18][C:19]([CH2:20][CH3:21])([CH3:22])[c:23]1[c:24]([O:25][CH:26]([C:27](=[O:28])[Cl:29])[CH2:30][CH3:31])[cH:32][cH:33][c:34]([C:36]([CH2:37][CH3:38])([CH3:39])[CH3:40])[cH:35]1.[CH3:47][c:48]1[cH:49][cH:50][cH:51][cH:52][cH:53]1.[CH3:54][CH2:55][CH2:56][CH2:57][CH2:58][CH2:59][CH3:60].[CH:42]([OH:43])([CH3:44])[CH3:45].[Cl-:41].[Cl:6][c:7]1[c:8]([OH:17])[c:9]([NH2:10])[cH:11][c:12]([Cl:16])[c:13]1[CH2:14][CH3:15].[K+:5].[OH2:46]>>[Cl:6][c:7]1[c:8]([OH:17])[c:9]([NH:10][C:27]([CH:26]([O:25][c:24]2[c:23]([C:19]([CH3:18])([CH2:20][CH3:21])[CH3:22])[cH:35][c:34]([C:36]([CH2:37][CH3:38])([CH3:39])[CH3:40])[cH:33][cH:32]2)[CH2:30][CH3:31])=[O:28])[cH:11][c:12]([Cl:16])[c:13]1[CH2:14][CH3:15]