HRID89762

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID1140

Toluene

C7H8

HCID7406

Cumene

C9H12

HCID18500

Perhydroxyl radical

HO2-

HCID81531

Diisopropylethylamine

C8H19N

HCID114942

Titanium(4+)

Ti+4

HCID3260420

未命名化合物

4 次

结构：Cc1c(OCC2COC3(CCOCC3)OC2)ccnc1CSc1nc2ccccc2[nH]1

HCID59792558

未命名化合物

PRODUCTS

生成物

结构：Cc1c(OCC2COC3(CCOCC3)OC2)ccnc1CS(=O)c1nc2ccccc2[nH]1

HCID12003213

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-13401e896f61482fb43d1aff3d8bd378
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

[C:52]([OH:53])(=[O:54])[O-:55].[CH3:1][c:2]1[c:3]([CH2:21][S:22][c:23]2[n:24][c:25]3[c:26]([nH:27]2)[cH:28][cH:29][cH:30][cH:31]3)[n:4][cH:5][cH:6][c:7]1[O:8][CH2:9][CH:10]1[CH2:11][O:12][C:13]2([O:14][CH2:15]1)[CH2:16][CH2:17][O:18][CH2:19][CH2:20]2.[CH3:57][CH:58]([CH3:59])[O-:60].[CH3:62][CH:63]([CH3:64])[O-:65].[CH3:66][CH:67]([CH3:68])[O-:69].[CH3:70][CH:71]([CH3:72])[O-:73].[CH3:74][c:75]1[cH:76][cH:77][cH:78][cH:79][cH:80]1.[CH:32]([N:33]([CH2:34][CH3:35])[CH:36]([CH3:37])[CH3:38])([CH3:39])[CH3:40].[Na+:56].[O-:41][OH:42].[Ti+4:61].[c:43]1([CH:44]([CH3:45])[CH3:46])[cH:47][cH:48][cH:49][cH:50][cH:51]1>>[CH3:1][c:2]1[c:3]([CH2:21][S:22]([c:23]2[nH:24][c:25]3[c:26]([n:27]2)[cH:28][cH:29][cH:30][cH:31]3)=[O:53])[n:4][cH:5][cH:6][c:7]1[O:8][CH2:9][CH:10]1[CH2:11][O:12][C:13]2([O:14][CH2:15]1)[CH2:16][CH2:17][O:18][CH2:19][CH2:20]2