HRID666324

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID888

Magnesium cation

Mg+2

HCID923

Sodium ion

Na+

HCID1117

Sulfate

O4S-2

HCID3283

Diethyl Ether

C4H10O

HCID6356

Boron trifluoride

BF3

HCID8028

Tetrahydrofuran

C4H8O

结构：CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC3(CC2)OCC2(CCC2)C(C)O3)c2ncnn12

HCID67010248

未命名化合物

PRODUCTS

生成物

结构：CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(C2CCC(OC(C)C3(C=O)CCC3)CC2)c2ncnn12

HCID86644058

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-69008a961f4a4ea1a089b6d046493fd6
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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