HRID2161728

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID1140

Toluene

C7H8

HCID8028

Tetrahydrofuran

C4H8O

HCID2733383

4-Fluoro-3-(trifluoromethyl)phenyl isocyanate

C8H3F4NO

HCID66669998

未命名化合物

PRODUCTS

生成物

结构：CCN1CCN(c2ccc(Nc3ncnc(N(C)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)n3)cc2)CC1

HCID57710234

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-9e46d966cd4144a6b7b72ea2fc196f52
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

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