HRID143558

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID11

1,2-Dichloroethane

C2H4Cl2

HCID176

Acetic Acid

C2H4O2

HCID180

Acetone

C3H6O

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID81531

Diisopropylethylamine

C8H19N

HCID2724942

未命名化合物

结构：Fc1cccnc1C1CCC(c2nnc3n2-c2ccc(Cl)cc2CNC3)CC1

HCID53492956

未命名化合物

PRODUCTS

生成物

结构：CC(C)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3ncccc3F)CC2)C1

HCID53494813

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4b4e5f16600948f18af4c947d853d880
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

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