HRID146694

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID3283

Diethyl Ether

C4H10O

HCID6344

Dichloromethane

CH2Cl2

HCID15908

1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide

C8H17N3

HCID21885

2-Dimethylaminopyridine

C7H10N2

HCID232055

2-amino-5-chloro-3-nitrobenzoic acid

C7H5ClN2O4

结构：CC(C)(C)OC(=O)N1CCC(CO)(c2ccc(F)cc2)CC1

HCID19084679

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCC(COC(=O)c2cc(Cl)cc([N+](=O)[O-])c2N)(c2ccc(F)cc2)CC1

HCID57546235

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-79c84a0098674f8189fa0c58f539e231
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

[CH2:47]([N:48]=[C:49]=[N:50][CH2:51][CH2:52][CH2:53][N:54]([CH3:55])[CH3:56])[CH3:57].[CH3:37][N:38]([c:39]1[cH:40][cH:41][cH:42][cH:43][n:44]1)[CH3:45].[CH3:61][CH2:62][O:63][CH2:64][CH3:65].[Cl:58][CH2:59][Cl:60].[ClH:46].[F:15][c:16]1[cH:17][cH:18][c:19]([C:22]2([CH2:35][OH:36])[CH2:23][CH2:24][N:25]([C:28](=[O:29])[O:30][C:31]([CH3:32])([CH3:33])[CH3:34])[CH2:26][CH2:27]2)[cH:20][cH:21]1.[NH2:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][c:8]([Cl:14])[cH:9][c:10]1[N+:11](=[O:12])[O-:13].[OH2:66]>>[NH2:1][c:2]1[c:3]([C:4](=[O:5])[O:6][CH2:35][C:22]2([c:19]3[cH:18][cH:17][c:16]([F:15])[cH:21][cH:20]3)[CH2:23][CH2:24][N:25]([C:28](=[O:29])[O:30][C:31]([CH3:32])([CH3:33])[CH3:34])[CH2:26][CH2:27]2)[cH:7][c:8]([Cl:14])[cH:9][c:10]1[N+:11](=[O:12])[O-:13]