HRID1222172

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID813

Potassium cation

K+

2 次

HCID962

Water

H2O

HCID6395

Methanesulfonic acid

CH4O3S

HCID8857

Ethyl acetate

C4H8O2

HCID19660

Carbonate

CO3-2

HCID76300

Ethyl 4-bromobutyrate

C6H11BrO2

结构：COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5[nH]4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC

HCID15542679

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)CCCn1c(C(=O)C2CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21

HCID10147218

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2c73f5dbd24e4284820a910861d91cb4
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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