HRID2140197

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID8071

未命名化合物

PRODUCTS

生成物

结构：CCOC(=O)CCC(NC(=O)c1ccc(NC2CCc3cc4nc(C)n(COC(=O)C(C)(C)C)c(=O)c4cc32)cc1)C(=O)OCC

HCID178471642

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-70242e59c1614ecba50ef01ba4dc5593
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[C:60]([BH3-:61])#[N:62].[CH3:1][c:2]1[n:3][c:4]2[cH:5][c:6]3[c:7]([cH:8][c:9]2[c:10](=[O:20])[n:11]1[CH2:12][O:13][C:14]([C:15]([CH3:16])([CH3:17])[CH3:18])=[O:19])[C:21](=[O:24])[CH2:22][CH2:23]3.[CH3:64][OH:65].[CH3:66][C:67](=[O:68])[OH:69].[CH3:70][O:71][CH2:72][CH2:73][O:74][CH3:75].[NH2:25][c:26]1[cH:27][cH:28][c:29]([C:30](=[O:31])[NH:32][CH:33]([CH2:34][CH2:35][C:36](=[O:37])[O:38][CH2:39][CH3:40])[C:41](=[O:42])[O:43][CH2:44][CH3:45])[cH:46][cH:47]1.[Na+:63].[OH2:48].[c:49]1([CH3:50])[cH:51][cH:52][c:53]([S:54]([OH:55])(=[O:56])=[O:57])[cH:58][cH:59]1>>[CH3:1][c:2]1[n:3][c:4]2[cH:5][c:6]3[c:7]([cH:8][c:9]2[c:10](=[O:20])[n:11]1[CH2:12][O:13][C:14]([C:15]([CH3:16])([CH3:17])[CH3:18])=[O:19])[CH:21]([NH:25][c:26]1[cH:27][cH:28][c:29]([C:30](=[O:31])[NH:32][CH:33]([CH2:34][CH2:35][C:36](=[O:37])[O:38][CH2:39][CH3:40])[C:41](=[O:42])[O:43][CH2:44][CH3:45])[cH:46][cH:47]1)[CH2:22][CH2:23]3