HRID136773

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID6344

Dichloromethane

CH2Cl2

HCID36209

N,N-dibutyl-N-methylbutan-1-aminium

C13H30N+

HCID79177

Acetic acid, bromo-, 1,1-dimethylethyl ester

C6H11BrO2

HCID81531

Diisopropylethylamine

C8H19N

结构：O=C(Nc1ccc(F)cc1C(=O)Nc1ccc(Cl)cn1)c1cnc(N2CCCNCC2)cn1

HCID9869307

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)CN1CCCN(c2cnc(C(=O)Nc3ccc(F)cc3C(=O)Nc3ccc(Cl)cn3)cn2)CC1

HCID21072705

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-76b86573ef8d475aa50fe1838c92b679
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[Br:43][CH2:44][C:45](=[O:46])[O:47][C:48]([CH3:49])([CH3:50])[CH3:51].[CH2:52]([Cl:53])[Cl:54].[CH3:56][N+:57]([CH2:58][CH2:59][CH2:60][CH3:61])([CH2:62][CH2:63][CH2:64][CH3:65])[CH2:66][CH2:67][CH2:68][CH3:69].[CH:34]([N:35]([CH2:36][CH3:37])[CH:38]([CH3:39])[CH3:40])([CH3:41])[CH3:42].[Cl-:55].[F:1][c:2]1[cH:3][cH:4][c:5]([NH:18][C:19](=[O:20])[c:21]2[n:22][cH:23][c:24]([N:27]3[CH2:28][CH2:29][NH:30][CH2:31][CH2:32][CH2:33]3)[n:25][cH:26]2)[c:6]([C:7](=[O:8])[NH:9][c:10]2[n:11][cH:12][c:13]([Cl:16])[cH:14][cH:15]2)[cH:17]1>>[F:1][c:2]1[cH:3][cH:4][c:5]([NH:18][C:19](=[O:20])[c:21]2[n:22][cH:23][c:24]([N:27]3[CH2:28][CH2:29][N:30]([CH2:44][C:45](=[O:46])[O:47][C:48]([CH3:49])([CH3:50])[CH3:51])[CH2:31][CH2:32][CH2:33]3)[n:25][cH:26]2)[c:6]([C:7](=[O:8])[NH:9][c:10]2[n:11][cH:12][c:13]([Cl:16])[cH:14][cH:15]2)[cH:17]1