HRID312074

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID769

Bicarbonate Ion

CHO3-

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

2 次

HCID8857

Ethyl acetate

C4H8O2

HCID24823

Ozone

HCID28123

Tetrahydroborate

H4B-

HCID90495

Di-tert-butyl dicarbonate

C10H18O5

结构：CC=Cc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC21

HCID178438383

未命名化合物

PRODUCTS

生成物

结构：CC(C)(C)OC(=O)N1CCN2C(=O)c3c(cc(CO)cc3C(F)(F)F)C2C1

HCID178452202

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-38d5a5e3aedd4746bd6b58c9f9b7b644
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

[BH4-:32].[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH:10]2[N:11]([C:12](=[O:26])[c:13]3[c:14]([C:22]([F:23])([F:24])[F:25])[cH:15][c:16]([CH:19]=[CH:20][CH3:21])[cH:17][c:18]32)[CH2:27][CH2:28]1.[C:39]([O:40][C:41]([O:42][C:43]([CH3:44])([CH3:45])[CH3:46])=[O:47])([O:48][C:49]([CH3:50])([CH3:51])[CH3:52])=[O:53].[CH3:54][OH:55].[CH3:57][CH2:58][O:59][C:60]([CH3:61])=[O:62].[ClH:56].[Na+:33].[Na+:38].[O-:29][O+:30]=[O:31].[O-:34][C:35]([OH:36])=[O:37]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH:10]2[N:11]([C:12](=[O:26])[c:13]3[c:14]([C:22]([F:23])([F:24])[F:25])[cH:15][c:16]([CH2:19][OH:29])[cH:17][c:18]32)[CH2:27][CH2:28]1