HRID1123327

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID176

Acetic Acid

C2H4O2

HCID923

Sodium ion

Na+

HCID114942

Titanium(4+)

Ti+4

HCID498716

未命名化合物

HCID3260420

未命名化合物

4 次

HCID3693046

4-(Pyridin-3-yl)benzaldehyde

C12H9NO

结构：Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN)c1

HCID11761791

未命名化合物

PRODUCTS

生成物

结构：Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCNCc2ccc(-c3cccnc3)cc2)c1

HCID10984836

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cfe333a5c6194cb0a14f58cff5c2a036
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:47]([BH3-:48])#[N:49].[CH3:51][CH:52]([CH3:53])[O-:54].[CH3:56][CH:57]([CH3:58])[O-:59].[CH3:60][CH:61]([CH3:62])[O-:63].[CH3:64][CH:65]([CH3:66])[O-:67].[CH3:68][C:69](=[O:70])[OH:71].[NH2:1][CH2:2][CH2:3][c:4]1[c:5](-[c:25]2[cH:26][c:27]([CH3:32])[cH:28][c:29]([CH3:31])[cH:30]2)[nH:6][c:7]2[cH:8][cH:9][c:10]([C:13]([C:14](=[O:15])[N:16]3[CH:17]4[CH2:18][CH2:19][CH:20]3[CH2:21][CH2:22]4)([CH3:23])[CH3:24])[cH:11][c:12]12.[Na+:50].[Ti+4:55].[n:33]1[cH:34][c:35](-[c:39]2[cH:40][cH:41][c:42]([CH:43]=[O:44])[cH:45][cH:46]2)[cH:36][cH:37][cH:38]1>>[NH:1]([CH2:2][CH2:3][c:4]1[c:5](-[c:25]2[cH:26][c:27]([CH3:32])[cH:28][c:29]([CH3:31])[cH:30]2)[nH:6][c:7]2[cH:8][cH:9][c:10]([C:13]([C:14](=[O:15])[N:16]3[CH:17]4[CH2:18][CH2:19][CH:20]3[CH2:21][CH2:22]4)([CH3:23])[CH3:24])[cH:11][c:12]12)[CH2:43][c:42]1[cH:41][cH:40][c:39](-[c:35]2[cH:34][n:33][cH:38][cH:37][cH:36]2)[cH:46][cH:45]1