HRID1151029

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID3283

Diethyl Ether

C4H10O

HCID8028

Tetrahydrofuran

C4H8O

HCID8058

n-Hexane

C6H14

HCID8471

Triethylamine

C6H15N

HCID585039

4-(Mercaptomethyl)benzoic acid

C8H8O2S

HCID2795466

5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl chloride

C15H19ClO

PRODUCTS

生成物

结构：CC1(C)CCC(C)(C)c2cc(C(=O)SCc3ccc(C(=O)O)cc3)ccc21

HCID21474500

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-4b0d8468a14c4587b7ed84ee8a6697f3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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