HRID164595

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID961

Hydroxide

HO-

2 次

HCID962

Water

H2O

9 次

HCID7892

2-Methylpentane

C6H14

HCID8071

未命名化合物

HCID104810

Barium (II) ion

Ba+2

HCID581760

3-Thiopheneboronic acid

C4H5BO2S

结构：CC(C)Cn1c(=O)n(C)c(=O)c2c(Br)c(Cc3ccccc3C(F)(F)F)sc21

HCID11442902

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)Cn1c(=O)n(C)c(=O)c2c(-c3ccsc3)c(Cc3ccccc3C(F)(F)F)sc21

HCID10162712

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5caea82273744ac6af093aa5d7fc94eb
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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