HRID692758

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID923

Sodium ion

Na+

2 次

HCID3776

Isopropanol

C3H8O

HCID6212

Chloroform

CHCl3

HCID19660

Carbonate

CO3-2

HCID31275

1,4-Dioxane

C4H8O2

HCID2734215

2-(Di-tert-butylphosphino)biphenyl

C20H27P

结构：CC1(C)OB(c2cccc3cc(-c4nc(NCCN5CCNC5=O)ncc4F)sc23)OC1(C)C

HCID66673481

未命名化合物

HCID66674391

未命名化合物

PRODUCTS

生成物

结构：O=C1NCCN1CCNc1ncc(F)c(-c2cc3cccc(-c4cc(F)ncc4CO)c3s2)n1

HCID24936343

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-72df7395339041b6a266f6d4754451da
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

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