HRID2133426

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

2 次

HCID947

Nitrogen

HCID962

Water

H2O

2 次

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID105144

Palladium(2+)

Pd+2

HCID3503767

4-(N,N-Dimethylaminocarbonyl)phenylboronic acid

C9H12BNO3

结构：O=S(=O)(O)c1ccc(P(c2ccccc2)c2ccc(S(=O)(=O)O)cc2)cc1

HCID4303689

4,4′-(Phenylphosphinidene)bis[benzenesulfonic acid]

C18H15O6PS2

HCID5462222

Potassium

2 次

结构：CCCN(CCC)C(=O)C1=Cc2ccc(Br)cc2N=C(NC(=O)OC(C)(C)C)C1

HCID46928349

未命名化合物

PRODUCTS

生成物

结构：CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1

HCID86653475

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-74a65ae2a1cb4a48880b2d858adee5e1
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

[Br:7][c:8]1[cH:9][cH:10][c:11]2[c:12]([cH:35]1)[N:13]=[C:14]([NH:27][C:28]([O:29][C:30]([CH3:31])([CH3:32])[CH3:33])=[O:34])[CH2:15][C:16]([C:18]([N:19]([CH2:20][CH2:21][CH3:22])[CH2:23][CH2:24][CH3:25])=[O:26])=[CH:17]2.[C:1](=[O:2])([O-:3])[O-:4].[CH3:68][N:69]([C:70](=[O:71])[c:72]1[cH:73][cH:74][c:75]([B:78]([OH:79])[OH:80])[cH:76][cH:77]1)[CH3:81].[CH3:82][CH2:83][OH:84].[CH3:86][CH2:87][O:88][C:89]([CH3:90])=[O:91].[K:37].[K:38].[N:66]#[N:67].[Na+:5].[Na+:6].[O-:93][C:94]([CH3:95])=[O:96].[O-:97][C:98]([CH3:99])=[O:100].[OH2:36].[OH2:85].[Pd+2:92].[c:39]1([P:40]([c:41]2[cH:42][cH:43][c:44]([S:45]([OH:46])(=[O:47])=[O:48])[cH:49][cH:50]2)[c:51]2[cH:52][cH:53][c:54]([S:55]([OH:56])(=[O:57])=[O:58])[cH:59][cH:60]2)[cH:61][cH:62][cH:63][cH:64][cH:65]1>>[c:8]1(-[c:75]2[cH:74][cH:73][c:72]([C:70]([N:69]([CH3:68])[CH3:81])=[O:71])[cH:77][cH:76]2)[cH:9][cH:10][c:11]2[c:12]([cH:35]1)[N:13]=[C:14]([NH:27][C:28]([O:29][C:30]([CH3:31])([CH3:32])[CH3:33])=[O:34])[CH2:15][C:16]([C:18]([N:19]([CH2:20][CH2:21][CH3:22])[CH2:23][CH2:24][CH3:25])=[O:26])=[CH:17]2