HRID101158

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID1140

Toluene

C7H8

HCID3776

Isopropanol

C3H8O

HCID7509

Benzenemethanethiol

C7H8S

HCID5360545

Sodium

结构：CC12CC(=O)C3C(CCC4CC(O)CCC43C)C1CCC2C(=O)CBr

HCID178421489

未命名化合物

PRODUCTS

生成物

结构：CC12CC(=O)C3C(CCC4CC(O)CCC43C)C1CCC2C(=O)CSCc1ccccc1

HCID178421502

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3226548dcba14697bcce858201d124f2
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[Br:10][CH2:11][C:12]([CH:13]1[CH2:14][CH2:15][CH:16]2[CH:17]3[CH2:18][CH2:19][CH:20]4[CH2:21][CH:22]([OH:33])[CH2:23][CH2:24][C:25]4([CH3:26])[CH:27]3[C:28](=[O:32])[CH2:29][C:30]12[CH3:31])=[O:34].[CH3:35][CH:36]([OH:37])[CH3:38].[CH3:39][c:40]1[cH:41][cH:42][cH:43][cH:44][cH:45]1.[Na:9].[c:1]1([CH2:7][SH:8])[cH:2][cH:3][cH:4][cH:5][cH:6]1>>[c:1]1([CH2:7][S:8][CH2:11][C:12]([CH:13]2[CH2:14][CH2:15][CH:16]3[CH:17]4[CH2:18][CH2:19][CH:20]5[CH2:21][CH:22]([OH:33])[CH2:23][CH2:24][C:25]5([CH3:26])[CH:27]4[C:28](=[O:32])[CH2:29][C:30]23[CH3:31])=[O:34])[cH:2][cH:3][cH:4][cH:5][cH:6]1