HRID311434

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

3 次

HCID887

Methanol

CH4O

HCID961

Hydroxide

HO-

HCID962

Water

H2O

2 次

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID9886

Hexafluorophosphate ion

F6P-

HCID28486

Lithium ion

Li+

HCID81531

Diisopropylethylamine

C8H19N

HCID181649

3H-1,2,3-Triazolo[4,5-b]pyridine, 3-hydroxy-

C5H4N4O

HCID4641409

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

C10H15N6O+

HCID7210836

3-methoxycarbonyl-5-methylbenzoic acid

C10H10O4

结构：CCc1cccc(CNCC(O)C(N)Cc2cc(F)cc(F)c2)c1

HCID21865731

未命名化合物

PRODUCTS

生成物

HCID313

Hydrochloric Acid

ClH

结构：CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)O)c2)c1

HCID178436281

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-164b73c9c39649e88fcd675dce4b19dc
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11][c:12]([CH3:14])[cH:13]1.[CH3:93][OH:94].[CH:75]([N:76]([CH2:77][CH3:78])[CH:79]([CH3:80])[CH3:81])([CH3:82])[CH3:83].[ClH:49].[ClH:50].[ClH:87].[Li+:85].[NH2:51][CH:52]([CH:53]([CH2:54][NH:55][CH2:56][c:57]1[cH:58][c:59]([CH2:63][CH3:64])[cH:60][cH:61][cH:62]1)[OH:65])[CH2:66][c:67]1[cH:68][c:69]([F:74])[cH:70][c:71]([F:73])[cH:72]1.[O:88]=[CH:89][N:90]([CH3:91])[CH3:92].[OH-:84].[OH2:86].[OH2:95].[OH:39][n:40]1[c:41]2[n:42][cH:43][cH:44][cH:45][c:46]2[n:47][n:48]1.[P-:15]([F:16])([F:17])([F:18])([F:19])([F:20])[F:21].[n:22]1([O:23][C:24]([N:25]([CH3:26])[CH3:27])=[N+:28]([CH3:29])[CH3:30])[c:31]2[n:32][cH:33][cH:34][cH:35][c:36]2[n:37][n:38]1>>[C:3](=[O:4])([c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11][c:12]([CH3:14])[cH:13]1)[NH:51][CH:52]([CH:53]([CH2:54][NH:55][CH2:56][c:57]1[cH:58][c:59]([CH2:63][CH3:64])[cH:60][cH:61][cH:62]1)[OH:65])[CH2:66][c:67]1[cH:68][c:69]([F:74])[cH:70][c:71]([F:73])[cH:72]1.[ClH:49]