HRID2132384

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID769

Bicarbonate Ion

CHO3-

HCID923

Sodium ion

Na+

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

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+

结构：Nc1ccc(Oc2ccc3nc(NC(=O)C4CC4)cn3c2)cn1

HCID58158570

未命名化合物

结构：Cc1ccc(C(=O)O)[n+]([O-])c1-c1ccc(F)cc1

HCID58158641

未命名化合物

PRODUCTS

生成物

结构：Cc1ccc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)cn2)[n+]([O-])c1-c1ccc(F)cc1

HCID44595040

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2a33db6d4c9d4457a625a0e4555abbda
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

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