HRID311263

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID241

Benzene

C6H6

HCID312

Chloride

Cl-

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID8857

Ethyl acetate

C4H8O2

HCID11594

2-Methylheptane

C8H18

HCID14510

4-Aminothiophenol

C6H7NS

HCID21219

N-methyl-N,N-dioctyloctan-1-aminium

C25H54N+

结构：CC(=O)OCC1OC(OCCBr)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

HCID15298074

未命名化合物

PRODUCTS

生成物

结构：CC(=O)OCC1OC(OCCSc2ccc(N)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

HCID178476165

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0b244f283b794044b865424e99a1a7bb
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[C:1]([CH3:2])(=[O:3])[O:4][CH:5]1[CH:6]([O:7][CH2:8][CH2:9][Br:10])[O:11][CH:12]([CH2:23][O:24][C:25]([CH3:26])=[O:27])[CH:13]([O:19][C:20]([CH3:21])=[O:22])[CH:14]1[O:15][C:16]([CH3:17])=[O:18].[C:46]([O:47][CH2:48][CH3:49])(=[O:50])[CH3:51].[CH3:38][CH2:39][CH2:40][CH2:41][CH2:42][CH:43]([CH3:44])[CH3:45].[CH3:53][N+:54]([CH2:55][CH2:56][CH2:57][CH2:58][CH2:59][CH2:60][CH2:61][CH3:62])([CH2:63][CH2:64][CH2:65][CH2:66][CH2:67][CH2:68][CH2:69][CH3:70])[CH2:71][CH2:72][CH2:73][CH2:74][CH2:75][CH2:76][CH2:77][CH3:78].[Cl-:52].[NH2:28][c:29]1[cH:30][cH:31][c:32]([SH:35])[cH:33][cH:34]1.[Na+:37].[OH-:36].[OH2:85].[cH:79]1[cH:80][cH:81][cH:82][cH:83][cH:84]1>>[C:1]([CH3:2])(=[O:3])[O:4][CH:5]1[CH:6]([O:7][CH2:8][CH2:9][S:35][c:32]2[cH:31][cH:30][c:29]([NH2:28])[cH:34][cH:33]2)[O:11][CH:12]([CH2:23][O:24][C:25]([CH3:26])=[O:27])[CH:13]([O:19][C:20]([CH3:21])=[O:22])[CH:14]1[O:15][C:16]([CH3:17])=[O:18]