3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
6.3655 -1.1678 -0.2398 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.0569 1.4198 1.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4511 -2.1672 -0.8305 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.8103 2.5288 -0.2312 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1341 2.1689 1.1475 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7757 -2.5151 0.5497 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2320 0.3469 -0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2517 0.6834 -2.1396 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 -0.8503 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0800 0.4644 0.0669 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4574 0.0812 -0.3711 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1544 -2.1056 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9992 -1.0079 1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5863 0.8097 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0031 0.5126 -0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8566 0.3920 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3277 0.3794 -1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6000 0.1856 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1031 -1.0998 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2860 1.2899 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4751 1.1086 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2921 -1.2810 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9780 -0.1767 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9837 1.2326 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5950 -0.1914 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0120 -2.0133 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 -2.9234 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1954 -2.4023 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2538 -0.0620 2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1507 -1.4311 2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8486 -1.6886 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3607 1.8148 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2088 -0.4088 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3425 1.3397 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9039 -0.3177 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
3 19 1 0 0 0 0
4 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1
4.3 InChlKey
DDVNRFNDOPPVQJ-HQJQHLMTSA-N
4.4 Canonical SMILES
CC1(C(C1C(=O)OCC2=C(C(=CC(=C2F)F)F)F)C=C(Cl)Cl)C
4.5 lsomeric SMILES
CC1([C@@H]([C@H]1C(=O)OCC2=C(C(=CC(=C2F)F)F)F)C=C(Cl)Cl)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
