HRID160087

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

2 次

HCID8857

Ethyl acetate

C4H8O2

HCID498716

未命名化合物

HCID521099

3,5-Bis(trifluoromethyl)benzylamine

C9H7F6N

结构：CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCC(CC=O)CC4)cc3)oc12

HCID86643814

未命名化合物

PRODUCTS

生成物

结构：CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCC(CCNCc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)cc3)oc12

HCID25153002

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-49dec1fcbbf942d4a9f145ac5a94a4f8
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

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