HRID1121363

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID949

N,N-Dimethylaniline

C8H11N

HCID962

Water

H2O

HCID6344

Dichloromethane

CH2Cl2

HCID24819

Phosphorus pentachloride

Cl5P

结构：O=C(Cc1ccccc1)NC1C(=O)N2CC(C(=O)OCc3ccc([N+](=O)[O-])cc3)(N3CCN(N=Cc4ccccc4)C3=O)SC12

HCID178520241

未命名化合物

PRODUCTS

生成物

结构：NC1C(=O)N2CC(C(=O)OCc3ccc([N+](=O)[O-])cc3)(N3CCN(N=Cc4ccccc4)C3=O)SC12

HCID178508089

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-71807620d8ad46ca9a63091eccd8aeef
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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