HRID311069

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID3776

Isopropanol

C3H8O

HCID8028

Tetrahydrofuran

C4H8O

结构：COC(=O)C(C)(C)Cc1[nH]c2ccc(OCc3ccc4ccccc4n3)cc2c1C(=O)CC(C)(C)C

HCID18947551

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)CC(=O)c1c(CC(C)(C)C(=O)O)[nH]c2ccc(OCc3ccc4ccccc4n3)cc12

HCID19734348

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-20c50dfe6b6044ba93b4bdcd0fc50e83
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:39]([OH:40])(=[O:41])[CH3:42].[CH2:49]1[O:50][CH2:51][CH2:52][CH2:53]1.[CH3:1][C:2]([CH2:3][C:4](=[O:5])[c:6]1[c:7]([CH2:27][C:28]([C:29](=[O:30])[O:31][CH3:32])([CH3:33])[CH3:34])[nH:8][c:9]2[cH:10][cH:11][c:12]([O:15][CH2:16][c:17]3[n:18][c:19]4[cH:20][cH:21][cH:22][cH:23][c:24]4[cH:25][cH:26]3)[cH:13][c:14]12)([CH3:35])[CH3:36].[CH3:47][OH:48].[CH:43]([OH:44])([CH3:45])[CH3:46].[Na+:38].[OH-:37].[OH2:54]>>[CH3:1][C:2]([CH2:3][C:4](=[O:5])[c:6]1[c:7]([CH2:27][C:28]([C:29](=[O:30])[OH:31])([CH3:33])[CH3:34])[nH:8][c:9]2[cH:10][cH:11][c:12]([O:15][CH2:16][c:17]3[n:18][c:19]4[cH:20][cH:21][cH:22][cH:23][c:24]4[cH:25][cH:26]3)[cH:13][c:14]12)([CH3:35])[CH3:36]