HRID1152209

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

2 次

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID166653

Hydride

H-

HCID11815394

Tert-butyl 2-hydroxyacetate

C6H12O3

结构：CCC1CC(Nc2ncc(N3CCOCC3)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)Oc1ccc([N+](=O)[O-])cc1

HCID178436751

未命名化合物

PRODUCTS

生成物

结构：CCC1CC(Nc2ncc(N3CCOCC3)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC(=O)OC(C)(C)C

HCID178436752

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cca6ec3c562e4c11ab4b1aa4b314ae7a
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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