HRID145920

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID1140

Toluene

C7H8

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID7021156

2-propylpropane-1,3-diol

C6H14O2

HCID20206751

未命名化合物

HCID20206794

未命名化合物

PRODUCTS

生成物

结构：CCCCCc1ccc(-c2ccc(C3OCC(CCC)CO3)s2)cn1

HCID20206765

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-febd89a051754e76b0c932f1601de0b3
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH2:1]([CH2:2][CH3:3])[CH:4]([CH2:5][OH:6])[CH2:7][OH:8].[CH2:27]([c:28]1[cH:29][cH:30][c:31](-[c:32]2[s:33][cH:34][cH:35][cH:36]2)[cH:37][n:38]1)[CH2:39][CH2:40][CH2:41][CH3:42].[CH2:9]([CH2:10][CH2:11][CH2:12][CH3:13])[c:14]1[n:15][cH:16][c:17](-[c:20]2[cH:21][cH:22][c:23]([CH:25]=[O:26])[s:24]2)[cH:18][cH:19]1.[CH3:55][c:56]1[cH:57][cH:58][cH:59][cH:60][cH:61]1.[OH2:54].[c:43]1([CH3:44])[cH:45][cH:46][c:47]([S:48]([OH:49])(=[O:50])=[O:51])[cH:52][cH:53]1>>[CH2:1]([CH2:2][CH3:3])[CH:4]1[CH2:5][O:6][CH:25]([c:23]2[cH:22][cH:21][c:20](-[c:17]3[cH:16][n:15][c:14]([CH2:9][CH2:10][CH2:11][CH2:12][CH3:13])[cH:19][cH:18]3)[s:24]2)[O:8][CH2:7]1