3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
5.7020 0.5347 -0.7829 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7854 -2.0293 -1.7242 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6961 -2.4873 -1.2973 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2412 -2.9974 0.1472 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6420 1.5500 -0.2788 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6452 1.0677 -1.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2783 1.1434 2.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6009 0.8442 1.5499 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6618 1.8196 0.9152 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1766 0.1386 2.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2943 1.9171 3.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8270 -0.4303 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0002 1.4353 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6843 -0.6988 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0770 1.2025 -1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8514 -2.0434 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5398 1.3797 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3192 0.3356 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1243 2.6155 -1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6850 0.5249 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 -0.9864 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4881 2.8072 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2676 1.7630 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5171 -0.5400 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1529 -1.4172 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6821 -0.6904 1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9535 -2.4450 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4827 -1.7182 1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1184 -2.5956 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4844 1.2527 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9529 2.8645 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1751 -0.4881 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2458 -0.5451 2.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2006 0.6332 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3419 2.4375 3.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4554 1.2505 4.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0873 2.6731 3.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 -1.2830 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2389 1.8621 -2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 0.1827 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5292 3.4393 -1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5531 -1.5527 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7035 -0.8638 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2468 -1.6096 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9430 3.7697 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3292 1.9319 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0342 -1.3146 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1929 -0.0159 2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4482 -3.1283 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6109 -1.8357 2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7416 -3.3960 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 16 1 0 0 0 0
3 16 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 13 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 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 2 0 0 0 0
12 38 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-methyl-3-phenylphenyl)methyl (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1
4.3 InChlKey
OMFRMAHOUUJSGP-IRHGGOMRSA-N
4.4 Canonical SMILES
CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)C3C(C3(C)C)C=C(C(F)(F)F)Cl
4.5 lsomeric SMILES
CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)[C@@H]3[C@@H](C3(C)C)/C=C(/C(F)(F)F)\Cl
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
