HRID698298

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID5975

Cyanide

CN-

HCID8028

Tetrahydrofuran

C4H8O

HCID9805

Hexafluorobenzene

C6F6

HCID16028

Tetrabutylammonium

C16H36N+

结构：CN(C(=O)OC(C)(C)C)C(=O)c1c(-c2ccc(F)cc2)nn2c(Cl)cc(Cl)cc12

HCID59233773

未命名化合物

PRODUCTS

生成物

结构：CN(C(=O)OC(C)(C)C)C(=O)c1c(-c2ccc(F)cc2)nn2c(F)cc(Cl)cc12

HCID59233766

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2361207431934961bdb02dbf0f3e57cd
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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