HRID103690

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

未命名化合物

HCID53486013

未命名化合物

结构：COc1cc(OCc2nnn[nH]2)cc(C(=O)NC2CCNCC2)c1

HCID178493414

未命名化合物

PRODUCTS

生成物

结构：CCOc1cc(CN2CCC(NC(=O)c3cc(OC)cc(OCc4nnn[nH]4)c3)CC2)cc(OCC)c1-n1cccc1

HCID178466701

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-a32a08c7b26249558471acf5291b5d4d
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (2/10)

反应 SMILES

[C:44]([BH3-:45])#[N:46].[CH2:25]([CH3:26])[O:27][c:28]1[cH:29][c:30]([CH:31]=[O:32])[cH:33][c:34]([O:41][CH2:42][CH3:43])[c:35]1-[n:36]1[cH:37][cH:38][cH:39][cH:40]1.[CH2:48]([N:49]([CH:50]([CH3:51])[CH3:52])[CH:53]([CH3:54])[CH3:55])[CH3:56].[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[NH:8][CH:9]2[CH2:10][CH2:11][NH:12][CH2:13][CH2:14]2)[cH:15][c:16]([O:18][CH2:19][c:20]2[n:21][n:22][n:23][nH:24]2)[cH:17]1.[CH3:57][CH2:58][OH:59].[CH3:60][C:61](=[O:62])[OH:63].[Na+:47]>>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[NH:8][CH:9]2[CH2:10][CH2:11][N:12]([CH2:31][c:30]3[cH:29][c:28]([O:27][CH2:25][CH3:26])[c:35](-[n:36]4[cH:37][cH:38][cH:39][cH:40]4)[c:34]([O:41][CH2:42][CH3:43])[cH:33]3)[CH2:13][CH2:14]2)[cH:15][c:16]([O:18][CH2:19][c:20]2[nH:21][n:22][n:23][n:24]2)[cH:17]1