HRID670882

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

3 次

HCID962

Water

H2O

HCID1061

Phosphate

O4P-3

HCID8857

Ethyl acetate

C4H8O2

HCID31275

1,4-Dioxane

C4H8O2

HCID77531

2,4-Dichloropyrimidine

C4H2Cl2N2

结构：CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1

HCID68755373

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)(C)OC(=O)N1CCC(CC#N)(n2cc(-c3ccnc(Cl)n3)cn2)CC1

HCID86637283

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3a4ae56b3b7a478799b4b550c7f6dae5
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

[C:9](#[N:10])[CH2:11][C:12]1([n:25]2[n:26][cH:27][c:28]([B:30]3[O:31][C:32]([CH3:33])([CH3:34])[C:35]([CH3:36])([CH3:37])[O:38]3)[cH:29]2)[CH2:13][CH2:14][N:15]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:16][CH2:17]1.[CH2:47]1[O:48][CH2:49][CH2:50][O:51][CH2:52]1.[CH3:54][CH2:55][O:56][C:57]([CH3:58])=[O:59].[Cl:1][c:2]1[n:3][cH:4][cH:5][c:6]([Cl:8])[n:7]1.[K+:44].[K+:45].[K+:46].[OH2:53].[P:39]([O-:40])([O-:41])([O-:42])=[O:43].[cH:60]1[cH:61][cH:62][c:63]([P:64]([Pd:65]([P:66]([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)[c:79]2[cH:80][cH:81][cH:82][cH:83][cH:84]2)([P:85]([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)[c:98]2[cH:99][cH:100][cH:101][cH:102][cH:103]2)[P:104]([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)[c:129]2[cH:130][cH:131][cH:132][cH:133][cH:134]2)[cH:135][cH:136]1>>[Cl:1][c:2]1[n:3][cH:4][cH:5][c:6](-[c:28]2[cH:27][n:26][n:25]([C:12]3([CH2:11][C:9]#[N:10])[CH2:13][CH2:14][N:15]([C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:16][CH2:17]3)[cH:29]2)[n:7]1