HRID695598

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID887

Methanol

CH4O

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID8028

Tetrahydrofuran

C4H8O

HCID28486

Lithium ion

Li+

结构：COC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccc4cnccc4n3)ccc2n1Cc1ccc(Cl)cc1

HCID19108529

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4cnccc4n3)cc12

HCID9916464

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3180eaa5209a4c9ab70b9663e65c7bc5
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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