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
6.6190 -1.1908 -0.1727 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.2962 1.3582 1.1529 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.5309 2.5683 -0.2890 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1868 -2.1123 -1.0054 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5481 -2.4806 0.3060 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8912 2.1888 1.0200 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9036 -0.3329 1.3208 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0371 0.3736 -0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5650 0.7456 -2.1464 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8929 -0.8667 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3377 0.4625 0.0731 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7230 0.0815 -0.3414 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3037 -1.0963 1.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2983 -2.0747 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2863 0.5453 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8425 0.7870 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1070 0.3577 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0359 0.4376 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3275 0.2328 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0185 1.3280 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8442 -1.0538 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0523 -1.2452 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2264 1.1367 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7435 -0.1499 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2243 1.2039 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8853 -0.1730 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1627 -1.7737 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5613 -0.1742 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4836 -1.5588 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9416 -2.9475 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 -2.2993 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1778 -1.9668 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6146 1.7840 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9035 -0.3312 -2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0316 1.4116 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
3 20 1 0 0 0 0
4 21 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,3,4,5,6-pentafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C15H11Cl2F5O2/c1-15(2)6(3-7(16)17)8(15)14(23)24-4-5-9(18)11(20)13(22)12(21)10(5)19/h3,6,8H,4H2,1-2H3/t6-,8+/m1/s1
4.3 InChlKey
YATDSXRLIUJOQN-SVRRBLITSA-N
4.4 Canonical SMILES
CC1(C(C1C(=O)OCC2=C(C(=C(C(=C2F)F)F)F)F)C=C(Cl)Cl)C
4.5 lsomeric SMILES
CC1([C@@H]([C@H]1C(=O)OCC2=C(C(=C(C(=C2F)F)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
