HRID680567

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID31275

1,4-Dioxane

C4H8O2

HCID11137599

3,5-Dichloro-4-pyridinecarbonitrile

C6H2Cl2N2

结构：CC1(C)OB(c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)OC1(C)C

HCID66823485

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：N#Cc1c(Cl)cncc1-c1ccc2c(c1)CCN2C(=O)Cc1cccc(C(F)(F)F)c1

HCID66823866

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-71b458caf31241a69d91ae9b5b5c7fab
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

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