HRID196124

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID679

Dimethyl sulfoxide

C2H6OS

HCID8471

Triethylamine

C6H15N

HCID9483

3-(Trifluoromethyl)phenyl isocyanate

C8H4F3NO

结构：CN1CCN(c2ncc(-c3ccn4c(-c5ccc(N)cc5)cnc4c3)cn2)CC1

HCID68543232

未命名化合物

PRODUCTS

生成物

结构：CN1CCN(c2ncc(-c3ccn4c(-c5ccc(NC(=O)Nc6cccc(C(F)(F)F)c6)cc5)cnc4c3)cn2)CC1

HCID57863435

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cf0e304dbf8b4aae8383ae2dada2d282
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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