HRID2152321

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID6214

Hexachloroethane

C2Cl6

HCID8028

Tetrahydrofuran

C4H8O

HCID8037

N,N,N',N'-Tetramethylethylenediamine

C6H16N2

HCID31275

1,4-Dioxane

C4H8O2

结构：Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1

HCID119607

Valdecoxib

C16H14N2O3S

HCID3858013

5-(Chloromethyl)isoxazole

C4H4ClNO

HCID11736276

未命名化合物

HCID178418339

Butyllithium

C4H9Li

PRODUCTS

生成物

结构：COC1(c2cc(F)cc(OCc3onc(-c4ccccc4)c3-c3ccc(S(N)(=O)=O)cc3)c2)CCOCC1

HCID12986139

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b4500ef74f434caf90b0452a5630d50d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[CH3:1][c:2]1[c:3](-[c:13]2[cH:14][cH:15][c:16]([S:19](=[O:20])(=[O:21])[NH2:22])[cH:17][cH:18]2)[c:4](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[n:5][o:6]1.[CH3:23][N:24]([CH3:25])[CH2:26][CH2:27][N:28]([CH3:29])[CH3:30].[Cl:36][C:37]([C:38]([Cl:39])([Cl:40])[Cl:41])([Cl:42])[Cl:43].[Cl:44][CH2:45][c:46]1[o:47][n:48][cH:49][cH:50]1.[F:51][c:52]1[cH:53][c:54]([OH:66])[cH:55][c:56]([C:58]2([O:64][CH3:65])[CH2:59][CH2:60][O:61][CH2:62][CH2:63]2)[cH:57]1.[Li:31][CH2:32][CH2:33][CH2:34][CH3:35].[Na+:79].[O:67]1[CH2:68][CH2:69][CH2:70][CH2:71]1.[O:72]1[CH2:73][CH2:74][O:75][CH2:76][CH2:77]1.[OH-:78].[OH2:80]>>[CH2:1]([c:2]1[c:3](-[c:13]2[cH:14][cH:15][c:16]([S:19](=[O:20])(=[O:21])[NH2:22])[cH:17][cH:18]2)[c:4](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[n:5][o:6]1)[O:66][c:54]1[cH:53][c:52]([F:51])[cH:57][c:56]([C:58]2([O:64][CH3:65])[CH2:59][CH2:60][O:61][CH2:62][CH2:63]2)[cH:55]1