HRID120072

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID813

Potassium cation

K+

HCID8857

Ethyl acetate

C4H8O2

HCID15413

Methyl tert-butyl ether

C5H12O

HCID16028

Tetrabutylammonium

C16H36N+

HCID30165

Iodide ion

I-

HCID4574913

未命名化合物

HCID11601369

3-(bromomethyl)-5-(trifluoromethyl)benzonitrile

C9H5BrF3N

结构：CCC1CC(Nc2ncc(N3CCOCC3)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC(=O)OC(C)(C)C

HCID178436752

未命名化合物

PRODUCTS

生成物

结构：CCC1CC(N(Cc2cc(C#N)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC(=O)OC(C)(C)C

HCID178436786

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ea3485fd0adb4fe9b0ffa24ad803d9aa
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[Br:47][CH2:48][c:49]1[cH:50][c:51]([C:52]#[N:53])[cH:54][c:55]([C:57]([F:58])([F:59])[F:60])[cH:56]1.[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][O:9][C:10](=[O:11])[N:12]1[CH:13]([CH2:39][CH3:40])[CH2:14][CH:15]([NH:26][c:27]2[n:28][cH:29][c:30]([N:33]3[CH2:34][CH2:35][O:36][CH2:37][CH2:38]3)[cH:31][n:32]2)[c:16]2[cH:17][c:18]([C:22]([F:23])([F:24])[F:25])[cH:19][cH:20][c:21]21.[CH2:69]([N+:70]([CH2:71][CH2:72][CH2:73][CH3:74])([CH2:75][CH2:76][CH2:77][CH3:78])[CH2:79][CH2:80][CH2:81][CH3:82])[CH2:83][CH2:84][CH3:85].[CH3:41][C:42]([CH3:43])([O-:44])[CH3:45].[CH3:62][O:63][C:64]([CH3:65])([CH3:66])[CH3:67].[CH3:86][CH2:87][O:88][C:89](=[O:90])[CH3:91].[ClH:61].[I-:68].[K+:46]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][O:9][C:10](=[O:11])[N:12]1[CH:13]([CH2:39][CH3:40])[CH2:14][CH:15]([N:26]([c:27]2[n:28][cH:29][c:30]([N:33]3[CH2:34][CH2:35][O:36][CH2:37][CH2:38]3)[cH:31][n:32]2)[CH2:48][c:49]2[cH:50][c:51]([C:52]#[N:53])[cH:54][c:55]([C:57]([F:58])([F:59])[F:60])[cH:56]2)[c:16]2[cH:17][c:18]([C:22]([F:23])([F:24])[F:25])[cH:19][cH:20][c:21]21