HRID1561876

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6342

Acetonitrile

C2H3N

HCID75222

Benzaldehyde, 4-hydroxy-3,5-dimethyl-

C9H10O2

结构：CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1ccc(F)cc1F

HCID9845922

未命名化合物

结构：Cc1cc(CBr)cc(C)c1OC(=O)C1CCCN1C(=O)OC(C)(C)C

HCID54536208

未命名化合物

PRODUCTS

生成物

HCID259

Bromide

Br-

结构：Cc1cc(C[n+]2cnn(CC(O)(c3ccc(F)cc3F)C(C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)C1CCCN1C(=O)OC(C)(C)C

HCID21844098

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-481493a0f474409faa2f696804a2f9e8
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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