HRID676791

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+

HCID1140

Toluene

C7H8

HCID11776

Triphenylphosphine

C18H15P

4 次

HCID23938

Palladium

HCID66827

Boronic acid, phenyl-

C6H7BO2

结构：CC(C)(C)OC(=O)NC1(c2ccc(-c3nnc4n3-c3cc(Br)cnc3Nc3ccccc3-4)cc2)CCC1

HCID136163795

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)NC1(c2ccc(-c3nnc4n3-c3cc(-c5ccccc5)cnc3Nc3ccccc3-4)cc2)CCC1

HCID136163775

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cbc8fd3bc26448299bcf98796441f26a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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