HRID281878

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID271

Calcium ion

Ca+2

HCID8078

Cyclohexane

C6H12

HCID19660

Carbonate

CO3-2

结构：CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)=O)CCC32)C1

HCID296381

20-Oxopregnan-3-yl acetate

C23H36O3

结构：CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CCC2C(C)(O)C#N)C1

HCID178475305

未命名化合物

PRODUCTS

生成物

HCID296381

20-Oxopregnan-3-yl acetate

C23H36O3

结构：CC(=O)OC1CCC2(C)C(CCC3C2CCC2(CC#N)C(C(C)=O)CCC32)C1

HCID178475322

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1fec7d1771b44def8d7db5a79c5c4376
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

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