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
3.2237 2.0382 -2.2097 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4189 3.8000 0.1508 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4472 -1.9140 0.5695 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9272 -3.4085 1.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8045 0.7736 0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5897 -1.1644 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4818 -0.1636 -0.0568 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6715 -1.2322 0.9719 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9867 -0.6742 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4757 -2.2524 -1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7769 1.2119 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6561 -2.3123 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1017 2.2285 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5893 -2.8870 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8392 -2.3064 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 -1.0220 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6061 -3.0482 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4111 -0.4793 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7753 -2.5056 -1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1778 -1.2211 -1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8418 1.7688 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9507 1.8677 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7957 2.6377 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9804 2.8695 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8256 3.6396 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9178 3.7554 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6541 -0.2490 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0880 -0.9512 1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3307 -0.1326 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1059 -0.0182 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6667 -1.5198 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9932 -1.9684 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9327 -3.1766 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4391 -2.4733 -1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7098 1.4294 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2734 -3.7663 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7736 -3.1882 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6537 -0.4653 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3059 -4.0507 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3727 -3.0830 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0896 -0.8036 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9927 1.2051 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5012 2.5480 2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2761 2.9627 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7765 4.3293 2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1624 4.5357 0.3208 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,3S)-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+/m1/s1
4.3 InChlKey
RLLPVAHGXHCWKJ-MJGOQNOKSA-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
