HRID91138

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID311

Citric acid

C6H8O7

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID8071

未命名化合物

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID2733960

Thiophene-2-boronic acid

C4H5BO2S

结构：CC(C)(C)OC(=O)c1ccc(Br)cc1NC(=O)c1cncc(-c2ccccc2)c1

HCID58508430

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(-c2cccs2)cc1NC(=O)c1cncc(-c2ccccc2)c1

HCID58508694

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-306f2535bc7b47fda9bbde92f18bad00
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[Br:15][c:16]1[cH:17][c:18]([NH:29][C:30](=[O:31])[c:32]2[cH:33][n:34][cH:35][c:36](-[c:38]3[cH:39][cH:40][cH:41][cH:42][cH:43]3)[cH:37]2)[c:19]([C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[cH:27][cH:28]1.[CH3:134][CH2:135][O:136][C:137](=[O:138])[CH3:139].[CH3:140][O:141][CH2:142][CH2:143][O:144][CH3:145].[Na+:10].[Na+:9].[O-:11][C:12](=[O:13])[O-:14].[OH2:146].[OH:44][C:45]([CH2:46][C:47]([C:48](=[O:49])[OH:50])([CH2:51][C:52](=[O:53])[OH:54])[OH:55])=[O:56].[cH:57]1[cH:58][cH:59][c:60]([P:61]([Pd:62]([P:63]([c:64]2[cH:65][cH:66][cH:67][cH:68][cH:69]2)([c:70]2[cH:71][cH:72][cH:73][cH:74][cH:75]2)[c:76]2[cH:77][cH:78][cH:79][cH:80][cH:81]2)([P:82]([c:83]2[cH:84][cH:85][cH:86][cH:87][cH:88]2)([c:89]2[cH:90][cH:91][cH:92][cH:93][cH:94]2)[c:95]2[cH:96][cH:97][cH:98][cH:99][cH:100]2)[P:101]([c:102]2[cH:103][cH:104][cH:105][cH:106][cH:107]2)([c:108]2[cH:109][cH:110][cH:111][cH:112][cH:113]2)[c:114]2[cH:115][cH:116][cH:117][cH:118][cH:119]2)([c:120]2[cH:121][cH:122][cH:123][cH:124][cH:125]2)[c:126]2[cH:127][cH:128][cH:129][cH:130][cH:131]2)[cH:132][cH:133]1.[s:1]1[c:2]([B:6]([OH:7])[OH:8])[cH:3][cH:4][cH:5]1>>[s:1]1[c:2](-[c:16]2[cH:17][c:18]([NH:29][C:30](=[O:31])[c:32]3[cH:33][n:34][cH:35][c:36](-[c:38]4[cH:39][cH:40][cH:41][cH:42][cH:43]4)[cH:37]3)[c:19]([C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[cH:27][cH:28]2)[cH:3][cH:4][cH:5]1