HRID1219536

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID68410

2-Methylpropane-1,2-diol

C4H10O2

HCID825808

1-bromo-2,5-dimethyl-4-nitrobenzene

C8H8BrNO2

HCID3697076

8-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dioxaspiro[4.5]dec-7-ene

C14H23BO4

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：Cc1cc([N+](=O)[O-])c(C)cc1C1=CCC2(CC1)OCCO2

HCID58257135

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b4dc72b64536473d9232ca2e36ac8f9d
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[c:3]([CH3:12])[cH:4][c:5]([N+:9](=[O:10])[O-:11])[c:6]([CH3:8])[cH:7]1.[CH3:13][C:14]1([CH3:15])[C:16]([CH3:17])([CH3:18])[O:19][B:20]([C:21]2=[CH:22][CH2:23][C:24]3([O:25][CH2:26][CH2:27][O:28]3)[CH2:29][CH2:30]2)[O:31]1.[CH3:32][C:33]([OH:34])([CH3:35])[CH2:36][OH:37].[OH2:38].[cH:39]1[cH:40][cH:41][c:42]([P:43]([Pd:44]([P:45]([c:46]2[cH:47][cH:48][cH:49][cH:50][cH:51]2)([c:52]2[cH:53][cH:54][cH:55][cH:56][cH:57]2)[c:58]2[cH:59][cH:60][cH:61][cH:62][cH:63]2)([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)[c:77]2[cH:78][cH:79][cH:80][cH:81][cH:82]2)[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)[c:96]2[cH:97][cH:98][cH:99][cH:100][cH:101]2)([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)[cH:114][cH:115]1>>[c:2]1([C:21]2=[CH:22][CH2:23][C:24]3([O:25][CH2:26][CH2:27][O:28]3)[CH2:29][CH2:30]2)[c:3]([CH3:12])[cH:4][c:5]([N+:9](=[O:10])[O-:11])[c:6]([CH3:8])[cH:7]1