HRID317731

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID263

1-Butanol

C4H10O

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID81531

Diisopropylethylamine

C8H19N

HCID1459119

6-chloro-2-phenyl[1,2,4]triazolo[1,5-b]pyridazine

C11H7ClN4

HCID10969393

未命名化合物

PRODUCTS

生成物

结构：c1ccc(-c2nc3ccc(NCCCN4CCC(OC(c5ccccc5)c5ccccc5)CC4)nn3n2)cc1

HCID22989316

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-72175029fd2548caa1a0848db5f02fb1
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

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