HRID146101

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID7406

Cumene

C9H12

HCID8857

Ethyl acetate

C4H8O2

HCID11594

2-Methylheptane

C8H18

HCID18500

Perhydroxyl radical

HO2-

HCID62333

1,4-Diethyl 2,3-dihydroxybutanedioate

C8H14O6

HCID81531

Diisopropylethylamine

C8H19N

HCID114942

Titanium(4+)

Ti+4

HCID3260420

未命名化合物

4 次

结构：COc1ccc2[nH]c(SCc3ncc(C)c(OC)c3C)nc2c1

HCID178488125

未命名化合物

PRODUCTS

生成物

结构：COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1

HCID178488149

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-22b27c7ee5fe43c7ac6c2419a6df4d83
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

[C:25](=[O:26])([CH:27]([CH:28]([C:29]([O:30][CH2:31][CH3:32])=[O:33])[OH:34])[OH:35])[O:36][CH2:37][CH3:38].[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([nH:7][c:8]([S:10][CH2:11][c:12]3[n:13][cH:14][c:15]([CH3:21])[c:16]([O:19][CH3:20])[c:17]3[CH3:18])[n:9]2)[cH:22][cH:23]1.[CH3:59][CH2:60][O:61][C:62](=[O:63])[CH3:64].[CH3:65][CH:66]([CH3:67])[O-:68].[CH3:70][CH:71]([CH3:72])[O-:73].[CH3:74][CH:75]([CH3:76])[O-:77].[CH3:78][CH:79]([CH3:80])[O-:81].[CH3:82][CH2:83][CH2:84][CH2:85][CH2:86][CH:87]([CH3:88])[CH3:89].[CH:39]([N:40]([CH:41]([CH3:42])[CH3:43])[CH2:44][CH3:45])([CH3:46])[CH3:47].[O-:48][OH:49].[OH2:24].[Ti+4:69].[c:50]1([CH:51]([CH3:52])[CH3:53])[cH:54][cH:55][cH:56][cH:57][cH:58]1>>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([nH:7][c:8]([S:10]([CH2:11][c:12]3[n:13][cH:14][c:15]([CH3:21])[c:16]([O:19][CH3:20])[c:17]3[CH3:18])=[O:26])[n:9]2)[cH:22][cH:23]1