HRID1225302

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6329

Methylamine

CH5N

HCID8028

Tetrahydrofuran

C4H8O

HCID8857

Ethyl acetate

C4H8O2

HCID9886

Hexafluorophosphate ion

F6P-

HCID81531

Diisopropylethylamine

C8H19N

结构：COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2

HCID58015121

未命名化合物

结构：CN(C)C(N(C)C)=[N+]1N=[N+]([O-])c2ncccc21

HCID178484291

未命名化合物

PRODUCTS

生成物

结构：CNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3)c(OC)c1

HCID58015043

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-b3e5de3ec042487f8ccbaa185943e2d7
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应 SMILES

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