HRID1234872

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

4 次

HCID962

Water

H2O

3 次

HCID1061

Phosphate

O4P-3

HCID6386

tert-Butyl alcohol

C4H10O

HCID10553

2-Methyl-2-butene

C5H10

HCID197148

Chlorite

ClO2-

反应SMILES：CC(C)(C)NC(=O)C1CCC2C3CC=C4C=C(C=O)CCC4(C)C3CCC12C

HCID178449263

未命名化合物

PRODUCTS

产物

反应SMILES：CC(C)(C)NC(=O)C1CCC2C3CC=C4C=C(C(=O)O)CCC4(C)C3CCC12C

HCID14507058

17-(tert-Butylcarbamoyl)androsta-3,5-diene-3-carboxylic acid

C25H37NO3

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-ae020a20315e4210bee2b1fa3153709f
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应SMILES

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