HRID308857

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID8857

Ethyl acetate

C4H8O2

HCID15413

Methyl tert-butyl ether

C5H12O

HCID16028

Tetrabutylammonium

C16H36N+

HCID30165

Iodide ion

I-

HCID122573

3,5-Bis(trifluoromethyl)benzyl bromide

C9H5BrF6

结构：CCC1CC(Nc2ccc(N3CCOCC3)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC(C)(C)C(=O)OC(C)(C)C

HCID178436745

未命名化合物

PRODUCTS

生成物

结构：CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(N3CCOCC3)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC(C)(C)C(=O)OC(C)(C)C

HCID178436779

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-5f8e33c496fa42cfa53b68d1c7d90df4
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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