HRID177043

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID15908

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

C8H17N3

HCID10681993

未命名化合物

结构：CC(C)(C)OC(=O)NNS(=O)(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)NCC3CCl

HCID68691139

未命名化合物

PRODUCTS

生成物

结构：CN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NNC(=O)OC(C)(C)C)ccc43)cc2c1

HCID68697420

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-02feae94a9af459ab7d4852802ba8e9b
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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