HRID1223419

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID8857

Ethyl acetate

C4H8O2

HCID2776578

5-Bromo-1-benzothiophene

C8H5BrS

结构：CC(C)(C)OC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1NC(=O)c1ccccc1

HCID67342196

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：CC(C)(C)OC(=O)c1ccc(-c2ccc3sccc3c2)cc1NC(=O)c1ccccc1

HCID67342435

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b154c7687d1c41528082cae3e704d7dc
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7][cH:8][s:9]2)[cH:10]1.[C:11](=[O:12])([O-:13])[OH:14].[C:19]([c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1)(=[O:26])[NH:27][c:28]1[c:29]([C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36])[cH:37][cH:38][c:39]([B:41]2[O:42][C:43]([CH3:44])([CH3:45])[C:46]([CH3:47])([CH3:48])[O:49]2)[cH:40]1.[CH3:128][CH2:129][O:130][C:131](=[O:132])[CH3:133].[CH3:134][c:135]1[cH:136][cH:137][cH:138][cH:139][cH:140]1.[CH3:16][CH2:17][OH:18].[Na+:15].[OH2:127].[cH:50]1[cH:51][cH:52][c:53]([P:54]([Pd:55]([P:56]([c:57]2[cH:58][cH:59][cH:60][cH:61][cH:62]2)([c:63]2[cH:64][cH:65][cH:66][cH:67][cH:68]2)[c:69]2[cH:70][cH:71][cH:72][cH:73][cH:74]2)([P:75]([c:76]2[cH:77][cH:78][cH:79][cH:80][cH:81]2)([c:82]2[cH:83][cH:84][cH:85][cH:86][cH:87]2)[c:88]2[cH:89][cH:90][cH:91][cH:92][cH:93]2)[P:94]([c:95]2[cH:96][cH:97][cH:98][cH:99][cH:100]2)([c:101]2[cH:102][cH:103][cH:104][cH:105][cH:106]2)[c:107]2[cH:108][cH:109][cH:110][cH:111][cH:112]2)([c:113]2[cH:114][cH:115][cH:116][cH:117][cH:118]2)[c:119]2[cH:120][cH:121][cH:122][cH:123][cH:124]2)[cH:125][cH:126]1>>[c:2]1(-[c:39]2[cH:38][cH:37][c:29]([C:30](=[O:31])[O:32][C:33]([CH3:34])([CH3:35])[CH3:36])[c:28]([NH:27][C:19]([c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)=[O:26])[cH:40]2)[cH:3][cH:4][c:5]2[c:6]([cH:7][cH:8][s:9]2)[cH:10]1