HRID834305

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID223

Ammonia ion (NH4+)

H4N+

HCID312

Chloride

Cl-

HCID813

Potassium cation

K+

HCID887

Methanol

CH4O

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID67968

alpha-Bromo-o-fluorotoluene

C7H6BrF

HCID81184

1,8-Diazabicyclo[5.4.0]undec-7-ene

C9H16N2

HCID17860656

3,3-Dimethyl-1-(4-methylphenyl)butan-1-one

C13H18O

结构：CN(C)C(=O)Sc1c(Cl)ccc2c1CCN(C(=O)OC(C)(C)C)CC2

HCID57655979

未命名化合物

结构：CN(C)C(=O)Sc1c(Cl)cc(Cl)c2c1CCN(C(=O)OC(C)(C)C)CC2

HCID57656277

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCc2ccc(Cl)c(SCc3ccccc3F)c2CC1

HCID66706674

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e45058e54f0f4fdd8b13295ee6afbcb0
来源数据集: Test data from https://doi.org/10.1039/C8SC04228D
DOI: 10.1039/C8SC04228D
来源说明: Test data from https://doi.org/10.1039/C8SC04228D

反应 SMILES

[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][c:11]2[c:12]([c:15]([S:20][C:21](=[O:22])[N:23]([CH3:24])[CH3:25])[c:16]([Cl:19])[cH:17][cH:18]2)[CH2:13][CH2:14]1.[C:26]([O:27][C:28]([N:29]1[CH2:30][CH2:31][c:32]2[c:33]([S:34][C:35](=[O:36])[N:37]([CH3:38])[CH3:39])[c:40]([Cl:41])[cH:42][c:43]([Cl:44])[c:45]2[CH2:46][CH2:47]1)=[O:48])([CH3:49])([CH3:50])[CH3:51].[CH2:70]1[CH2:71][CH2:72][C:73]2=[N:78][CH2:77][CH2:76][CH2:75][N:74]2[CH2:79][CH2:80]1.[CH3:54][C:55]([CH3:56])([CH3:57])[CH2:58][C:59]([c:60]1[cH:61][cH:62][c:63]([CH3:64])[cH:65][cH:66]1)=[O:67].[CH3:90][OH:91].[Cl-:68].[F:81][c:82]1[c:83]([CH2:84][Br:85])[cH:86][cH:87][cH:88][cH:89]1.[K+:53].[NH4+:69].[OH-:52].[OH2:92]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][c:11]2[c:12]([c:15]([S:20][CH2:21][c:83]3[c:82]([F:81])[cH:89][cH:88][cH:87][cH:86]3)[c:16]([Cl:19])[cH:17][cH:18]2)[CH2:13][CH2:14]1