HRID205408

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID9886

Hexafluorophosphate ion

F6P-

HCID81531

Diisopropylethylamine

C8H19N

HCID4641409

(Dimethylamino)-N,N-dimethyl(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yloxy)methaniminium

C10H15N6O+

HCID22250224

未命名化合物

结构：CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)O)c3)cc12

HCID59275424

未命名化合物

PRODUCTS

生成物

结构：C=CC1CC1(NC(=O)c1cccc(-c2ccc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3c2)c1)C(=O)NS(=O)(=O)C1CC1

HCID67291837

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-f2c109c6aba7475ebe5f5a26cfe9ef64
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

[CH3:30][c:31]1[cH:32][cH:33][c:34]([S:35]([OH:36])(=[O:37])=[O:38])[cH:39][cH:40]1.[CH3:89][OH:90].[CH:80]([N:81]([CH2:82][CH3:83])[CH:84]([CH3:85])[CH3:86])([CH3:87])[CH3:88].[F:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[o:9][c:10]3[c:11]([c:12]2[C:13]([NH:14][CH3:15])=[O:16])[cH:17][c:18](-[c:21]2[cH:22][c:23]([C:24](=[O:25])[OH:26])[cH:27][cH:28][cH:29]2)[cH:19][cH:20]3)[cH:6][cH:7]1.[NH2:41][C:42]1([C:47](=[O:48])[NH:49][S:50](=[O:51])(=[O:52])[CH:53]2[CH2:54][CH2:55]2)[CH:43]([CH:45]=[CH2:46])[CH2:44]1.[O:91]=[CH:92][N:93]([CH3:94])[CH3:95].[P-:56]([F:57])([F:58])([F:59])([F:60])([F:61])[F:62].[n:63]1([O:64][C:65]([N:66]([CH3:67])[CH3:68])=[N+:69]([CH3:70])[CH3:71])[c:72]2[n:73][cH:74][cH:75][cH:76][c:77]2[n:78][n:79]1>>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[o:9][c:10]3[c:11]([c:12]2[C:13]([NH:14][CH3:15])=[O:16])[cH:17][c:18](-[c:21]2[cH:22][c:23]([C:24](=[O:25])[NH:41][C:42]4([C:47](=[O:48])[NH:49][S:50](=[O:51])(=[O:52])[CH:53]5[CH2:54][CH2:55]5)[CH:43]([CH:45]=[CH2:46])[CH2:44]4)[cH:27][cH:28][cH:29]2)[cH:19][cH:20]3)[cH:6][cH:7]1