HRID186391

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID8071

未命名化合物

HCID19660

Carbonate

CO3-2

结构：COc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(Br)c1)=NC(C)(C)C2

HCID22343796

未命名化合物

结构：COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1N

HCID45790067

Methyl 2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C14H20BNO4

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：COC(=O)c1cc(-c2cccc(C3=NC(C)(C)Cc4cc(OC)c5c(c43)CC(C)(C)O5)c2)ccc1N

HCID69564695

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4fe83861178d45ba99f925570b6c24b8
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

[Br:1][c:2]1[cH:3][c:4]([C:8]2=[N:9][C:10]([CH3:25])([CH3:26])[CH2:11][c:12]3[cH:13][c:14]([O:23][CH3:24])[c:15]4[c:16]([c:17]32)[CH2:18][C:19]([CH3:21])([CH3:22])[O:20]4)[cH:5][cH:6][cH:7]1.[CH3:27][O:28][C:29]([c:30]1[c:31]([NH2:45])[cH:32][cH:33][c:34]([B:36]2[O:37][C:38]([CH3:39])([CH3:40])[C:41]([CH3:42])([CH3:43])[O:44]2)[cH:35]1)=[O:46].[CH3:53][O:54][CH2:55][CH2:56][O:57][CH3:58].[CH3:59][CH2:60][OH:61].[Na+:47].[Na+:48].[O-:49][C:50](=[O:51])[O-:52].[OH2:62].[cH:63]1[cH:64][cH:65][c:66]([P:67]([Pd:68]([P:69]([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)[c:82]2[cH:83][cH:84][cH:85][cH:86][cH:87]2)([P:88]([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)[c:101]2[cH:102][cH:103][cH:104][cH:105][cH:106]2)[P:107]([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)[c:132]2[cH:133][cH:134][cH:135][cH:136][cH:137]2)[cH:138][cH:139]1>>[c:2]1(-[c:34]2[cH:33][cH:32][c:31]([NH2:45])[c:30]([C:29]([O:28][CH3:27])=[O:46])[cH:35]2)[cH:3][c:4]([C:8]2=[N:9][C:10]([CH3:25])([CH3:26])[CH2:11][c:12]3[cH:13][c:14]([O:23][CH3:24])[c:15]4[c:16]([c:17]32)[CH2:18][C:19]([CH3:21])([CH3:22])[O:20]4)[cH:5][cH:6][cH:7]1