HRID146300

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID679

Dimethyl sulfoxide

C2H6OS

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID8857

Ethyl acetate

C4H8O2

HCID81531

Diisopropylethylamine

C8H19N

HCID21093645

未命名化合物

HCID135446208

未命名化合物

PRODUCTS

生成物

结构：Cc1cc2c(s1)Nc1ccccc1N=C2N1CCNC(CCc2ccccc2C(F)(F)F)C1

HCID178422260

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-570930ca7f514c96a6fca50f21545592
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

[CH3:2][c:3]1[cH:4][c:5]2[c:11]([s:12]1)[NH:10][c:9]1[c:8]([cH:16][cH:15][cH:14][cH:13]1)[N:7]=[C:6]2[NH2:17].[CH3:45][S:46]([CH3:47])=[O:48].[CH3:49][CH2:50][O:51][C:52](=[O:53])[CH3:54].[CH3:56][c:57]1[cH:58][cH:59][cH:60][cH:61][cH:62]1.[CH:36]([N:37]([CH2:38][CH3:39])[CH:40]([CH3:41])[CH3:42])([CH3:43])[CH3:44].[ClH:1].[F:18][C:19]([c:20]1[c:21]([CH2:26][CH2:27][CH:28]2[NH:29][CH2:30][CH2:31][NH:32][CH2:33]2)[cH:22][cH:23][cH:24][cH:25]1)([F:34])[F:35].[OH2:55]>>[CH3:2][c:3]1[cH:4][c:5]2[c:11]([s:12]1)[NH:10][c:9]1[c:8]([cH:16][cH:15][cH:14][cH:13]1)[N:7]=[C:6]2[N:17]1[CH2:31][CH2:30][NH:29][CH:28]([CH2:27][CH2:26][c:21]2[c:20]([C:19]([F:18])([F:34])[F:35])[cH:25][cH:24][cH:23][cH:22]2)[CH2:33]1