HRID1130187

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID313

Hydrochloric Acid

ClH

2 次

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID8471

Triethylamine

C6H15N

HCID76335

3,3-Dimethylbutyraldehyde

C6H12O

HCID498716

未命名化合物

结构：Cn1ncc2c1Nc1ccccc1N(C(=O)c1ccc(OCCCN3CCNCC3)c(F)c1)C2

HCID135736024

未命名化合物

PRODUCTS

生成物

结构：Cn1ncc2c1Nc1ccccc1N(C(=O)c1ccc(OCCCN3CCN(CCC(C)(C)C)CC3)c(F)c1)C2

HCID135414518

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-28c0f391b1974b24864b0b90ce5bf25d
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:51]([BH3-:52])#[N:53].[C:55]([OH:56])(=[O:57])[CH3:58].[CH3:1][C:2]([CH2:3][CH:4]=[O:5])([CH3:6])[CH3:7].[CH3:59][OH:60].[CH3:8][CH2:9][N:10]([CH2:11][CH3:12])[CH2:13][CH3:14].[ClH:15].[ClH:16].[F:17][c:18]1[cH:19][c:20]([C:34](=[O:35])[N:36]2[c:37]3[c:38]([cH:47][cH:48][cH:49][cH:50]3)[NH:39][c:40]3[n:41]([CH3:46])[n:42][cH:43][c:44]3[CH2:45]2)[cH:21][cH:22][c:23]1[O:24][CH2:25][CH2:26][CH2:27][N:28]1[CH2:29][CH2:30][NH:31][CH2:32][CH2:33]1.[Na+:54]>>[CH3:1][C:2]([CH2:3][CH2:4][N:31]1[CH2:30][CH2:29][N:28]([CH2:27][CH2:26][CH2:25][O:24][c:23]2[c:18]([F:17])[cH:19][c:20]([C:34](=[O:35])[N:36]3[c:37]4[c:38]([cH:47][cH:48][cH:49][cH:50]4)[NH:39][c:40]4[n:41]([CH3:46])[n:42][cH:43][c:44]4[CH2:45]3)[cH:21][cH:22]2)[CH2:33][CH2:32]1)([CH3:6])[CH3:7]