HRID1118690

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

HCID81531

Diisopropylethylamine

C8H19N

HCID498716

N-[1-(3,5-Diethoxy-4-fluoro-benzyl)-piperidin-4-yl]-5-methoxy-isophthalamic acid methyl ester

C26H33FN2O6

PRODUCTS

生成物

结构：CCOc1cc(CN2CCC(NC(=O)c3cc(OC)cc(C(=O)OC)c3)CC2)cc(OCC)c1Cl

HCID68456259

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-aed38220144d46148de964f0a649f938
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:87]([BH3-:88])#[N:89].[CH2:36]([O:37][C:38](=[O:39])[c:40]1[cH:41][c:42]([O:43][CH2:44][CH3:45])[c:46]([Cl:49])[c:47]([O:48][CH2:50][CH3:51])[cH:52]1)[CH3:53].[CH2:91]([N:92]([CH:93]([CH3:94])[CH3:95])[CH:96]([CH3:97])[CH3:98])[CH3:99].[CH3:100][CH2:101][OH:102].[CH3:103][C:104](=[O:105])[OH:106].[CH3:1][O:2][C:3]([c:4]1[cH:5][c:6]([C:7](=[O:8])[NH:9][CH:10]2[CH2:11][CH2:12][N:13]([CH2:16][c:17]3[cH:18][c:19]([O:27][CH2:28][CH3:29])[c:20]([F:26])[c:21]([O:23][CH2:24][CH3:25])[cH:22]3)[CH2:14][CH2:15]2)[cH:30][c:31]([O:33][CH3:34])[cH:32]1)=[O:35].[Cl:54][c:55]1[c:56]([O:57][CH2:58][CH3:59])[cH:60][c:61]([CH2:62][N:63]2[CH2:64][CH2:65][CH:66]([NH:67][C:68](=[O:69])[c:70]3[cH:71][c:72]([O:73][CH3:74])[cH:75][c:76]([CH2:77][OH:78])[cH:79]3)[CH2:80][CH2:81]2)[cH:82][c:83]1[O:84][CH2:85][CH3:86].[Na+:90]>>[CH3:1][O:2][C:3]([c:4]1[cH:5][c:6]([C:7](=[O:8])[NH:9][CH:10]2[CH2:11][CH2:12][N:13]([CH2:16][c:17]3[cH:18][c:19]([O:27][CH2:28][CH3:29])[c:20]([Cl:49])[c:21]([O:23][CH2:24][CH3:25])[cH:22]3)[CH2:14][CH2:15]2)[cH:30][c:31]([O:33][CH3:34])[cH:32]1)=[O:35]