HRID125318

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID114942

Titanium(4+)

Ti+4

HCID119440

1-Hydroxyethyl radical

C2H5O-

4 次

HCID3034819

Methyl radical

CH3

HCID3382465

未命名化合物

HCID58423823

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)S(=O)N=C1CC2(CCCOC2)Oc2ccc(Br)cc21

HCID67979337

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-d6defe22a21940b0af86f2a78f8eb294
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:1][c:2]1[cH:3][c:4]2[c:9]([cH:10][cH:11]1)[O:8][C:7]1([CH2:6][C:5]2=[O:17])[CH2:12][O:13][CH2:14][CH2:15][CH2:16]1.[CH2:37]1[O:38][CH2:39][CH2:40][CH2:41]1.[CH3:18][C:19]([CH3:20])([CH3:21])[S:22](=[O:23])[NH2:24].[CH3:25][CH2:26][O:27][C:28]([CH3:29])=[O:30].[CH3:36].[CH3:42][CH2:43][O-:44].[CH3:46][CH2:47][O-:48].[CH3:49][CH2:50][O-:51].[CH3:52][CH2:53][O-:54].[Na+:35].[O-:31][C:32]([OH:33])=[O:34].[Ti+4:45]>>[Br:1][c:2]1[cH:3][c:4]2[c:9]([cH:10][cH:11]1)[O:8][C:7]1([CH2:6][C:5]2=[N:24][S:22]([C:19]([CH3:18])([CH3:20])[CH3:21])=[O:23])[CH2:12][O:13][CH2:14][CH2:15][CH2:16]1