HRID207974

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

结构：CCOC(=O)c1nc(C)c2cc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)ccc2n1

HCID59321508

未命名化合物

PRODUCTS

生成物

结构：Cc1nc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12

HCID53317477

6-[4-[[3-(2,6-Dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl]methoxy]phenyl]-4-methyl-2-quinazolinecarboxylic acid

C29H23Cl2N3O4

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-42a2602269ea4d16b15a2724ad9573dd
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

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