HRID135894

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID5964

Benzyltrimethylammonium

C10H16N+

HCID6375

Nitromethane

CH3NO2

HCID6386

tert-Butyl alcohol

C4H10O

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID53794753

未命名化合物

PRODUCTS

生成物

结构：O=CC1C(=O)CCC(c2ccccc2)(c2ccccc2)C1C[N+](=O)[O-]

HCID54083057

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4891ae97fd3945cfaf656648597b1ce7
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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