HRID1219779

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

HCID8071

未命名化合物

HCID8857

Ethyl acetate

C4H8O2

结构：CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1

HCID18783805

未命名化合物

结构：CC1(C)C=C(B2OC(C)(C)C(C)(C)O2)CC(C)(C)C1

HCID23142059

4,4,5,5-Tetramethyl-2-(3,3,5,5-tetramethylcyclohex-1-en-1-yl)-1,3,2-dioxaborolane

C16H29BO2

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：CC1(C)C=C(c2cc([N+](=O)[O-])ccc2N2CCN(C(=O)OC(C)(C)C)CC2)CC(C)(C)C1

HCID59769423

4-[4-Nitro-2-(3,3,5,5-tetramethylcyclohex-1-enyl)phenyl]piperazine-1-carboxylic acid t-butyl ester

C25H37N3O4

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-91d81762bf7c492aa98387c0a64de47b
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

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:14]2[c:15]([Cl:23])[cH:16][c:17]([N+:20](=[O:21])[O-:22])[cH:18][cH:19]2)[CH2:12][CH2:13]1.[CH3:135][CH2:136][O:137][C:138](=[O:139])[CH3:140].[CH3:24][C:25]1([CH3:26])[C:27]([CH3:28])([CH3:29])[O:30][B:31]([C:32]2=[CH:33][C:34]([CH3:40])([CH3:41])[CH2:35][C:36]([CH3:38])([CH3:39])[CH2:37]2)[O:42]1.[CH3:52][O:53][CH2:54][CH2:55][O:56][CH3:57].[K+:48].[K+:49].[K+:50].[OH2:51].[P:43]([O-:44])([O-:45])([O-:46])=[O:47].[cH:58]1[cH:59][cH:60][c:61]([P:62]([Pd:63]([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)[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)[c:115]2[cH:116][cH:117][cH:118][cH:119][cH:120]2)([c:121]2[cH:122][cH:123][cH:124][cH:125][cH:126]2)[c:127]2[cH:128][cH:129][cH:130][cH:131][cH:132]2)[cH:133][cH:134]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:14]2[c:15]([C:32]3=[CH:33][C:34]([CH3:40])([CH3:41])[CH2:35][C:36]([CH3:38])([CH3:39])[CH2:37]3)[cH:16][c:17]([N+:20](=[O:21])[O-:22])[cH:18][cH:19]2)[CH2:12][CH2:13]1