HRID2127531

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

结构：CCOC(=O)Cc1ccc(-c2nc(COc3ccc(COc4nn(-c5ccccc5)cc4C=Cc4nc(N5CCCCC5)sc4C)cc3OC)c(C)o2)cc1

HCID91232500

未命名化合物

PRODUCTS

生成物

结构：COc1cc(COc2nn(-c3ccccc3)cc2C=Cc2nc(N3CCCCC3)sc2C)ccc1OCc1nc(-c2ccc(CC(=O)O)cc2)oc1C

HCID69217164

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4e530e8b25414edb9ad214dc808a40ba
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

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