3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
4.4218 -2.2086 -0.7601 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4470 -3.4331 1.4799 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 -2.8392 1.1688 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6736 -1.6339 2.4285 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2234 2.0048 -0.4167 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1148 2.8858 0.5805 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0805 -0.3551 -1.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2715 1.3386 2.9139 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.4596 -1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7403 0.3552 -1.5028 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2948 1.7827 -1.5059 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4060 1.7347 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6495 1.6888 -2.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4146 -0.4678 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5496 2.2914 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0428 -1.5758 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5781 2.4589 0.6822 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6377 -2.3605 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0169 2.1722 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0964 1.8333 1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3800 1.0287 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9997 3.0474 0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7259 0.7605 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3456 2.7791 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7087 1.6357 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4612 -1.5470 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3240 -1.8812 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9955 -2.3725 -1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 -3.0818 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3719 -3.5731 -1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2242 -3.9279 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6577 -0.1663 -2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9480 2.1817 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3907 1.2509 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5843 2.8085 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8808 1.3579 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5064 1.0073 -2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1362 1.5291 -3.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0292 2.7161 -2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5363 -0.1899 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4481 3.5480 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6107 0.3554 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7314 3.9410 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1110 3.4602 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7588 1.4318 -0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7068 -1.2512 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1092 -2.0975 -2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5895 -3.3604 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0009 -4.2316 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7391 -4.8629 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
4 18 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 15 2 0 0 0 0
7 23 1 0 0 0 0
7 26 1 0 0 0 0
8 20 3 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 14 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 2 0 0 0 0
14 40 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 31 2 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18+,20-/m0/s1
4.3 InChlKey
ZXQYGBMAQZUVMI-GCMPRSNUSA-N
4.4 Canonical SMILES
CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(C(F)(F)F)Cl)C
4.5 lsomeric SMILES
CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C(/C(F)(F)F)\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
