HRID2335663

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID271

Calcium ion

Ca+2

HCID311

Citric acid

C6H8O7

HCID312

Chloride

Cl-

2 次

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID8028

Tetrahydrofuran

C4H8O

HCID28123

Tetrahydroborate

H4B-

结构：COC(=O)C(CNC(=O)OC(C)(C)C)N(CC(C)C)C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1

HCID178500861

未命名化合物

PRODUCTS

生成物

结构：CC(C)CN(C(=O)c1cnc(C(C)(C)C)nc1NCc1ccco1)C(CO)CNC(=O)OC(C)(C)C

HCID178449391

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c1e370b96020454f950e81f6986a6119
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[BH4-:4].[C:6]([CH3:7])([CH3:8])([CH3:9])[O:10][C:11](=[O:12])[NH:13][CH2:14][CH:15]([N:16]([CH2:17][CH:18]([CH3:19])[CH3:20])[C:21](=[O:22])[c:23]1[c:24]([NH:33][CH2:34][c:35]2[o:36][cH:37][cH:38][cH:39]2)[n:25][c:26]([C:29]([CH3:30])([CH3:31])[CH3:32])[n:27][cH:28]1)[C:40](=[O:41])[O:42][CH3:43].[CH2:47]1[O:48][CH2:49][CH2:50][CH2:51]1.[CH3:44][CH2:45][OH:46].[Ca+2:3].[Cl-:1].[Cl-:2].[Na+:5].[OH:52][C:53]([CH2:54][C:55]([C:56](=[O:57])[OH:58])([CH2:59][C:60](=[O:61])[OH:62])[OH:63])=[O:64]>>[C:6]([CH3:7])([CH3:8])([CH3:9])[O:10][C:11](=[O:12])[NH:13][CH2:14][CH:15]([N:16]([CH2:17][CH:18]([CH3:19])[CH3:20])[C:21](=[O:22])[c:23]1[c:24]([NH:33][CH2:34][c:35]2[o:36][cH:37][cH:38][cH:39]2)[n:25][c:26]([C:29]([CH3:30])([CH3:31])[CH3:32])[n:27][cH:28]1)[CH2:40][OH:41]