HRID285989

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID6344

Dichloromethane

CH2Cl2

HCID3772977

2,4-Dinitrophenylhydrazine

C6H6N4O4

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：NN1CCN(C2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CN3C(=O)C(NC(=O)Cc4ccccc4)C3S2)C1=O

HCID178514267

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-85e3ce471b784e08ad12db918d30c1ba
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[CH2:1]([Cl:2])[Cl:3].[CH3:75][OH:76].[CH:4]([c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)=[N:11][N:12]1[C:13](=[O:48])[N:14]([C:17]2([C:35](=[O:36])[O:37][CH2:38][c:39]3[cH:40][cH:41][c:42]([N+:45](=[O:46])[O-:47])[cH:43][cH:44]3)[CH2:18][N:19]3[C:20](=[O:34])[CH:21]([NH:24][C:25]([CH2:26][c:27]4[cH:28][cH:29][cH:30][cH:31][cH:32]4)=[O:33])[CH:22]3[S:23]2)[CH2:15][CH2:16]1.[N+:49]([c:50]1[cH:51][c:52]([N+:53]([O-:54])=[O:55])[cH:56][cH:57][c:58]1[NH:59][NH2:60])([O-:61])=[O:62].[OH2:63].[c:64]1([CH3:65])[cH:66][cH:67][c:68]([S:69]([OH:70])(=[O:71])=[O:72])[cH:73][cH:74]1>>[NH2:11][N:12]1[C:13](=[O:48])[N:14]([C:17]2([C:35](=[O:36])[O:37][CH2:38][c:39]3[cH:40][cH:41][c:42]([N+:45](=[O:46])[O-:47])[cH:43][cH:44]3)[CH2:18][N:19]3[C:20](=[O:34])[CH:21]([NH:24][C:25]([CH2:26][c:27]4[cH:28][cH:29][cH:30][cH:31][cH:32]4)=[O:33])[CH:22]3[S:23]2)[CH2:15][CH2:16]1