HRID2346901

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID263

1-Butanol

C4H10O

HCID679

Dimethyl sulfoxide

C2H6OS

HCID961

Hydroxide

HO-

HCID81531

Diisopropylethylamine

C8H19N

HCID11469419

2,2-Bis(trifluoromethyl)oxirane

C4H2F6O

反应SMILES：CC(C)n1cnc2c(NCc3cccnc3)nc(F)nc21

HCID11522060

未命名化合物

HCID12023677

未命名化合物

PRODUCTS

产物

反应SMILES：CC(C)n1cnc2c(NCc3cccnc3)nc(NCC(O)(C(F)(F)F)C(F)(F)F)nc21

HCID25020538

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-2540021801fc4e74bcd8c97e2acf1e4c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应SMILES

[CH2:56]([OH:57])[CH2:58][CH2:59][CH3:60].[CH3:61][S:62]([CH3:63])=[O:64].[CH:22]([N:23]([CH:24]([CH3:25])[CH3:26])[CH2:27][CH3:28])([CH3:29])[CH3:30].[F:1][c:2]1[n:3][c:4]([NH:14][CH2:15][c:16]2[cH:17][n:18][cH:19][cH:20][cH:21]2)[c:5]2[n:6][cH:7][n:8]([CH:11]([CH3:12])[CH3:13])[c:9]2[n:10]1.[F:45][C:46]([F:47])([F:48])[C:49]1([C:50]([F:51])([F:52])[F:53])[CH2:54][O:55]1.[NH2:31][CH2:32][C:33]([C:34]([F:35])([F:36])[F:37])([C:38]([F:39])([F:40])[F:41])[OH:42].[NH4+:43].[OH-:44]>>[c:2]1([NH:31][CH2:32][C:33]([C:34]([F:35])([F:36])[F:37])([C:38]([F:39])([F:40])[F:41])[OH:42])[n:3][c:4]([NH:14][CH2:15][c:16]2[cH:17][n:18][cH:19][cH:20][cH:21]2)[c:5]2[n:6][cH:7][n:8]([CH:11]([CH3:12])[CH3:13])[c:9]2[n:10]1