HRID1128463

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID8028

Tetrahydrofuran

C4H8O

HCID9886

Hexafluorophosphate ion

F6P-

HCID28486

Lithium ion

Li+

HCID81531

Diisopropylethylamine

C8H19N

HCID4641409

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

C10H15N6O+

HCID59451392

未命名化合物

HCID68487062

未命名化合物

PRODUCTS

生成物

结构：N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3[nH]cc(C(=O)NCCO)c3Cl)c2F)c1

HCID59451436

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-0ec8c315248f427fa94e18a7d851e2f0
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (7/10)

反应 SMILES

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