HRID201326

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID8471

Triethylamine

C6H15N

HCID23290

Benzaldehyde, 4-pentyl-

C12H16O

HCID28123

Tetrahydroborate

H4B-

结构：CCCCCc1ccc(CN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)C(Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1

HCID73227327

未命名化合物

PRODUCTS

生成物

结构：CCCCCc1ccc(CNC(Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1

HCID67005051

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-defbb937f06a413db96ebc9a9c5f9504
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[BH4-:72].[CH2:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[CH:9]([C:10](=[O:11])[N:12]1[CH2:13][CH2:14][N:15]([CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[CH2:16][CH2:17]1)[N:25]([C:26](=[O:27])[CH:28]=[CH:29][c:30]1[cH:31][cH:32][c:33]([C:34]([F:35])([F:36])[F:37])[cH:38][cH:39]1)[CH2:40][c:41]1[cH:42][cH:43][c:44]([CH2:47][CH2:48][CH2:49][CH2:50][CH3:51])[cH:45][cH:46]1.[CH2:59]([c:60]1[cH:61][cH:62][c:63]([CH:64]=[O:65])[cH:66][cH:67]1)[CH2:68][CH2:69][CH2:70][CH3:71].[CH3:52][CH2:53][N:54]([CH2:55][CH3:56])[CH2:57][CH3:58].[CH3:74][OH:75].[ClH:1].[Na+:73].[OH2:76]>>[CH2:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[CH:9]([C:10](=[O:11])[N:12]1[CH2:13][CH2:14][N:15]([CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[CH2:16][CH2:17]1)[NH:25][CH2:40][c:41]1[cH:42][cH:43][c:44]([CH2:47][CH2:48][CH2:49][CH2:50][CH3:51])[cH:45][cH:46]1