HRID1225728

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID1140

Toluene

C7H8

HCID8028

Tetrahydrofuran

C4H8O

HCID70297

Benzenecarboperoxoic acid, 3-chloro-

C7H5ClO3

HCID81531

Diisopropylethylamine

C8H19N

HCID36995517

[5-Amino-2-(4-methylpiperazin-1-yl)phenyl]methanol

C12H19N3O

HCID67171246

未命名化合物

PRODUCTS

生成物

结构：C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(CO)c3)nc2n1-c1ccccn1

HCID24857753

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-02bac73ddca44d9cbc242ee788c1ebfb
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

[CH2:12]([CH:13]=[CH2:14])[n:15]1[n:16](-[c:27]2[n:28][cH:29][cH:30][cH:31][cH:32]2)[c:17]2[n:18][c:19]([S:25][CH3:26])[n:20][cH:21][c:22]2[c:23]1=[O:24].[CH3:68][c:69]1[cH:70][cH:71][cH:72][cH:73][cH:74]1.[CH:33]([N:34]([CH2:35][CH3:36])[CH:37]([CH3:38])[CH3:39])([CH3:40])[CH3:41].[Cl:1][c:2]1[cH:3][cH:4][cH:5][c:6]([C:7]([O:8][OH:9])=[O:10])[cH:11]1.[NH2:42][c:43]1[cH:44][cH:45][c:46]([N:51]2[CH2:52][CH2:53][N:54]([CH3:57])[CH2:55][CH2:56]2)[c:47]([CH2:49][OH:50])[cH:48]1.[Na+:58].[O:63]1[CH2:64][CH2:65][CH2:66][CH2:67]1.[OH:59][C:60](=[O:61])[O-:62]>>[CH2:12]([CH:13]=[CH2:14])[n:15]1[n:16](-[c:27]2[n:28][cH:29][cH:30][cH:31][cH:32]2)[c:17]2[n:18][c:19]([NH:42][c:43]3[cH:44][cH:45][c:46]([N:51]4[CH2:52][CH2:53][N:54]([CH3:57])[CH2:55][CH2:56]4)[c:47]([CH2:49][OH:50])[cH:48]3)[n:20][cH:21][c:22]2[c:23]1=[O:24]