HRID149368

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID180

Acetone

C3H6O

HCID923

Sodium ion

Na+

HCID6365

1,1-Dichloroethane

C2H4Cl2

HCID8857

Ethyl acetate

C4H8O2

HCID2724942

未命名化合物

结构：NC1CCC(N2CCC(CC3(c4cccc(C(F)(F)F)c4)OCCO3)C2=O)C(CS(=O)(=O)c2ccccc2)C1

HCID69035634

未命名化合物

PRODUCTS

生成物

结构：CC(C)NC1CCC(N2CCC(CC3(c4cccc(C(F)(F)F)c4)OCCO3)C2=O)C(CS(=O)(=O)c2ccccc2)C1

HCID69039942

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-01f9f85ec8d44a109385b4743f08d0a6
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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