HRID2139808

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID311

Citric acid

C6H8O7

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID9886

Hexafluorophosphate ion

F6P-

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

HCID57421

4-Methylsulfonylbenzylamine

C8H11NO2S

HCID81531

Diisopropylethylamine

C8H19N

HCID4641409

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

C10H15N6O+

结构：Cc1ccc(C(=O)O)c(=O)n1-c1cccc(C(F)(F)F)c1

HCID11702104

6-METHYL-2-OXO-1-(3-(TRIFLUOROMETHYL)PHENYL)-1,2-DIHYDROPYRIDINE-3-CARBOXYLIC ACID

C14H10F3NO3

PRODUCTS

生成物

结构：Cc1ccc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1

HCID11619625

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1f11e2866aab4fa5981d43cddbe4020c
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:19](=[O:20])[OH:21])[c:6](=[O:18])[n:7]1-[c:8]1[cH:9][c:10]([C:14]([F:15])([F:16])[F:17])[cH:11][cH:12][cH:13]1.[CH3:56][S:57](=[O:58])(=[O:59])[c:60]1[cH:61][cH:62][c:63]([CH2:64][NH2:65])[cH:66][cH:67]1.[CH3:81][N:82]1[CH2:83][CH2:84][CH2:85][C:86]1=[O:87].[CH:46]([N:47]([CH2:48][CH3:49])[CH:50]([CH3:51])[CH3:52])([CH3:53])[CH3:54].[ClH:55].[OH2:88].[OH:68][C:69]([CH2:70][C:71]([C:72](=[O:73])[OH:74])([CH2:75][C:76](=[O:77])[OH:78])[OH:79])=[O:80].[P-:22]([F:23])([F:24])([F:25])([F:26])([F:27])[F:28].[n:29]1([O:30][C:31]([N:32]([CH3:33])[CH3:34])=[N+:35]([CH3:36])[CH3:37])[c:38]2[n:39][cH:40][cH:41][cH:42][c:43]2[n:44][n:45]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:19](=[O:21])[NH:65][CH2:64][c:63]2[cH:62][cH:61][c:60]([S:57]([CH3:56])(=[O:58])=[O:59])[cH:67][cH:66]2)[c:6](=[O:18])[n:7]1-[c:8]1[cH:9][c:10]([C:14]([F:15])([F:16])[F:17])[cH:11][cH:12][cH:13]1