HRID1541659

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

3 次

HCID96084

N-(3-Chloropropyl)dibutylamine

C11H24ClN

HCID104727

Aluminum Cation

Al+3

结构：CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(O)cc1

HCID11473234

(2-Butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone

C19H17NO5

结构：CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(OC)cc1

HCID22595055

(2-Butyl-5-nitro-1-benzofuran-3-yl)(4-methoxyphenyl)methanone

C20H19NO5

PRODUCTS

生成物

结构：CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1

HCID10209258

2-Butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-nitrobenzofuran

C30H40N2O5

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d66fb328dabb4217855a2d68de1a7a8e
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

[Al+3:28].[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[o:6][c:7]2[c:8]([c:9]1[C:10]([c:11]1[cH:12][cH:13][c:14]([O:17][CH3:18])[cH:15][cH:16]1)=[O:19])[cH:20][c:21]([N+:24](=[O:25])[O-:26])[cH:22][cH:23]2.[CH2:31]([c:32]1[o:33][c:34]2[cH:35][cH:36][c:37]([N+:38]([O-:39])=[O:40])[cH:41][c:42]2[c:43]1[C:44](=[O:45])[c:46]1[cH:47][cH:48][c:49]([OH:50])[cH:51][cH:52]1)[CH2:53][CH2:54][CH3:55].[CH2:56]([CH2:57][CH2:58][CH3:59])[N:60]([CH2:61][CH2:62][CH2:63][CH3:64])[CH2:65][CH2:66][CH2:67][Cl:68].[Cl-:27].[Cl-:29].[Cl-:30]>>[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[o:6][c:7]2[c:8]([c:9]1[C:10]([c:11]1[cH:12][cH:13][c:14]([O:17][CH2:18][CH2:66][CH2:65][N:60]([CH2:56][CH2:57][CH2:58][CH3:59])[CH2:61][CH2:62][CH2:63][CH3:64])[cH:15][cH:16]1)=[O:19])[cH:20][c:21]([N+:24](=[O:25])[O-:26])[cH:22][cH:23]2