3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
0.7932 2.3400 1.5754 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0230 2.0748 -1.2619 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1821 -1.1599 0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1711 -1.8807 -0.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0380 -0.5748 -1.2733 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9735 1.0237 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6271 1.3951 0.5215 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1712 0.0190 0.7361 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1698 1.6467 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 0.7912 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4867 1.5567 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5258 -1.1134 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 1.9477 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 -2.2153 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0319 -2.1329 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8367 -1.3831 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4530 -2.8063 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1902 -1.3065 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8065 -2.7296 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6751 -1.9797 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9405 0.2561 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5012 1.0469 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2578 0.2738 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4102 1.8838 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1668 1.1107 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7430 1.9158 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6332 2.0627 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5102 -0.2273 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3748 2.6280 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0378 1.7896 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0549 1.0171 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2712 1.7494 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0446 0.1991 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3233 0.2690 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6450 1.3649 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6097 -2.1383 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8905 -3.1825 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4671 -0.8701 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2138 -3.3928 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1848 -3.2577 2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7284 -1.9573 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4652 1.0562 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5890 -0.3526 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0792 2.5144 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2045 1.1358 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4506 2.5684 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 12 2 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
11 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19-/m0/s1
4.3 InChlKey
RLLPVAHGXHCWKJ-HKUYNNGSSA-N
4.4 Canonical SMILES
CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
4.5 lsomeric SMILES
CC1([C@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)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
