HRID1564323

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID16028

Tetrabutylammonium

C16H36N+

HCID19660

Carbonate

CO3-2

HCID30165

Iodide ion

I-

HCID79177

Acetic acid, bromo-, 1,1-dimethylethyl ester

C6H11BrO2

结构：O=c1c(C2=NS(=O)(=O)c3cc(O)ccc3N2)c(O)c2ccccc2n1NCC1CC1

HCID136358401

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3ccccc3n(NCC3CC3)c1=O)N2

HCID136358498

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8fdb46c8077b4bae812b0907ec99fd21
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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