HRID321084

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

2 次

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

3 次

HCID1140

Toluene

C7H8

HCID19660

Carbonate

CO3-2

HCID28486

Lithium ion

Li+

HCID2733959

4-(Methylthio)phenylboronic acid

C7H9BO2S

结构：CC12CC(c3ccc(OS(=O)(=O)C(F)(F)F)cc3)C3C4CCC5(CC4=CCC3C1CCC2=O)OCCO5

HCID178421173

未命名化合物

PRODUCTS

生成物

结构：CSc1ccc(-c2ccc(C3CC4(C)C(=O)CCC4C4CC=C5CC6(CCC5C34)OCCO6)cc2)cc1

HCID178503107

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d7b723f5a11946169744b0f36b7ccf94
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

[CH2:1]1[O:2][C:3]2([CH2:4][C:5]3=[CH:6][CH2:7][CH:8]4[CH:9]5[CH2:10][CH2:11][C:12](=[O:35])[C:13]5([CH3:14])[CH2:15][CH:16]([c:21]5[cH:22][cH:23][c:24]([O:27][S:28]([C:29]([F:30])([F:31])[F:32])(=[O:33])=[O:34])[cH:25][cH:26]5)[CH:17]4[CH:18]3[CH2:19][CH2:20]2)[O:36][CH2:37]1.[CH3:46][S:47][c:48]1[cH:49][cH:50][c:51]([B:54]([OH:55])[OH:56])[cH:52][cH:53]1.[CH3:59][c:60]1[cH:61][cH:62][cH:63][cH:64][cH:65]1.[CH3:66][CH2:67][OH:68].[Cl-:39].[Cl-:58].[Li+:38].[Na+:40].[Na+:41].[Na+:57].[O-:42][C:43](=[O:44])[O-:45]>>[CH2:1]1[O:2][C:3]2([CH2:4][C:5]3=[CH:6][CH2:7][CH:8]4[CH:9]5[CH2:10][CH2:11][C:12](=[O:35])[C:13]5([CH3:14])[CH2:15][CH:16]([c:21]5[cH:22][cH:23][c:24](-[c:51]6[cH:50][cH:49][c:48]([S:47][CH3:46])[cH:53][cH:52]6)[cH:25][cH:26]5)[CH:17]4[CH:18]3[CH2:19][CH2:20]2)[O:36][CH2:37]1