HRID98021

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID702

Ethanol

C2H6O

HCID962

Water

H2O

HCID9886

Hexafluorophosphate ion

F6P-

HCID31374

Dimethylacetamide

C4H9NO

HCID130500

未命名化合物

HCID143452

tert-Butyl piperazine-1-carboxylate

C9H18N2O2

结构：O=C(O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1

HCID25131906

未命名化合物

PRODUCTS

生成物

结构：O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCNCC1

HCID25132612

4-{[3-(Piperazine-1-carbonyl)phenyl]methyl}phthalazin-1(2H)-one

C20H20N4O2

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-067ee7014c554676a57e648b011456c5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[CH3:59][C:60]([N:61]([CH3:62])[CH3:63])=[O:64].[CH3:66][CH2:67][OH:68].[ClH:65].[N:22]1([C:28]([O:29][C:30]([CH3:31])([CH3:32])[CH3:33])=[O:34])[CH2:23][CH2:24][NH:25][CH2:26][CH2:27]1.[O:1]=[c:2]1[nH:3][n:4][c:5]([CH2:12][c:13]2[cH:14][c:15]([C:16](=[O:17])[OH:18])[cH:19][cH:20][cH:21]2)[c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]12.[OH2:69].[P-:35]([F:36])([F:37])([F:38])([F:39])([F:40])[F:41].[n:42]1([O:43][C:44]([N:45]([CH3:46])[CH3:47])=[N+:48]([CH3:49])[CH3:50])[c:51]2[cH:52][cH:53][cH:54][cH:55][c:56]2[n:57][n:58]1>>[O:1]=[c:2]1[nH:3][n:4][c:5]([CH2:12][c:13]2[cH:14][c:15]([C:16](=[O:18])[N:22]3[CH2:23][CH2:24][NH:25][CH2:26][CH2:27]3)[cH:19][cH:20][cH:21]2)[c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]12