HRID1231519

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6342

Acetonitrile

C2H3N

HCID6344

Dichloromethane

CH2Cl2

HCID8857

Ethyl acetate

C4H8O2

HCID81531

Diisopropylethylamine

C8H19N

结构：CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2cc(N)ccc12

HCID58717298

未命名化合物

结构：CCc1cc(OC)c(F)c(C(Cl)c2nc(Br)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1

HCID68816884

未命名化合物

PRODUCTS

生成物

结构：CCc1cc(OC)c(F)c(C(Nc2ccc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc3c2)c2nc(Br)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1

HCID86607941

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-17e9af1a47b249e1a2eaaa37ce92bb41
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

[Br:1][c:2]1[n:3][c:4]([CH:26]([c:27]2[c:28]([F:37])[c:29]([O:35][CH3:36])[cH:30][c:31]([CH2:33][CH3:34])[cH:32]2)[Cl:38])[n:5]([C:7]([c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)([c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[cH:6]1.[CH3:74][C:75]#[N:76].[CH3:80][CH2:81][O:82][C:83]([CH3:84])=[O:85].[CH:39]([N:40]([CH2:41][CH3:42])[CH:43]([CH3:44])[CH3:45])([CH3:46])[CH3:47].[Cl:77][CH2:78][Cl:79].[NH2:48][c:49]1[cH:50][c:51]2[cH:52][cH:53][n:54][c:55]([N:59]([C:60](=[O:61])[O:62][C:63]([CH3:64])([CH3:65])[CH3:66])[C:67](=[O:68])[O:69][C:70]([CH3:71])([CH3:72])[CH3:73])[c:56]2[cH:57][cH:58]1>>[Br:1][c:2]1[n:3][c:4]([CH:26]([c:27]2[c:28]([F:37])[c:29]([O:35][CH3:36])[cH:30][c:31]([CH2:33][CH3:34])[cH:32]2)[NH:48][c:49]2[cH:50][c:51]3[cH:52][cH:53][n:54][c:55]([N:59]([C:60](=[O:61])[O:62][C:63]([CH3:64])([CH3:65])[CH3:66])[C:67](=[O:68])[O:69][C:70]([CH3:71])([CH3:72])[CH3:73])[c:56]3[cH:57][cH:58]2)[n:5]([C:7]([c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)([c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[cH:6]1