HRID178181

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

2 次

HCID1140

Toluene

C7H8

HCID19660

Carbonate

CO3-2

HCID21886184

未命名化合物

结构：CSc1sc(C(=N)NC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(Br)c1

HCID145857672

未命名化合物

结构：c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1

HCID178420554

未命名化合物

PRODUCTS

生成物

结构：CSc1sc(C(=N)NC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2CO)c1

HCID145857676

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-6b17964fdf6f4d7390d77d7bda0bb405
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

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][C:8](=[NH:9])[c:10]1[s:11][c:12]([S:25][CH3:26])[c:13]([S:15](=[O:16])(=[O:17])[c:18]2[cH:19][c:20]([Br:24])[cH:21][cH:22][cH:23]2)[cH:14]1)=[O:27].[C:39](=[O:40])([O-:41])[O-:42].[CH3:125][c:126]1[cH:127][cH:128][cH:129][cH:130][cH:131]1.[CH3:28][c:29]1[cH:30][cH:31][cH:32][c:33]2[c:34]1[B:35]([OH:38])[O:36][CH2:37]2.[CH3:45][CH2:46][OH:47].[Na+:43].[Na+:44].[cH:48]1[cH:49][cH:50][c:51]([P:52]([Pd:53]([P:54]([c:55]2[cH:56][cH:57][cH:58][cH:59][cH:60]2)([c:61]2[cH:62][cH:63][cH:64][cH:65][cH:66]2)[c:67]2[cH:68][cH:69][cH:70][cH:71][cH:72]2)([P:73]([c:74]2[cH:75][cH:76][cH:77][cH:78][cH:79]2)([c:80]2[cH:81][cH:82][cH:83][cH:84][cH:85]2)[c:86]2[cH:87][cH:88][cH:89][cH:90][cH:91]2)[P:92]([c:93]2[cH:94][cH:95][cH:96][cH:97][cH:98]2)([c:99]2[cH:100][cH:101][cH:102][cH:103][cH:104]2)[c:105]2[cH:106][cH:107][cH:108][cH:109][cH:110]2)([c:111]2[cH:112][cH:113][cH:114][cH:115][cH:116]2)[c:117]2[cH:118][cH:119][cH:120][cH:121][cH:122]2)[cH:123][cH:124]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][C:8](=[NH:9])[c:10]1[s:11][c:12]([S:25][CH3:26])[c:13]([S:15](=[O:16])(=[O:17])[c:18]2[cH:19][c:20](-[c:34]3[c:29]([CH3:28])[cH:30][cH:31][cH:32][c:33]3[CH2:37][OH:36])[cH:21][cH:22][cH:23]2)[cH:14]1)=[O:27]