3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
3.4020 3.6616 1.4926 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2063 4.8482 -1.2033 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.5670 -1.3779 -0.9957 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6410 -1.3364 -0.2324 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4297 -2.6423 -0.8996 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7069 0.6452 -1.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2775 -3.4122 2.4240 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5176 0.2606 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2107 0.9246 -0.0907 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6469 -0.2854 -0.8636 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6117 -0.4799 1.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7991 0.9115 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1842 2.2122 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9083 -1.5598 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2572 3.4315 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8506 -2.5134 -0.0186 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5862 -2.2105 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0858 -3.0214 1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9799 -0.9086 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5367 -3.2292 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3239 -0.6255 -0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8807 -2.9462 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2742 -1.6442 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6145 1.2619 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4492 1.1775 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6941 1.9673 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3637 1.7985 1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6084 2.5884 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4432 2.5038 1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4131 0.8136 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9888 -0.1402 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0081 0.1720 2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6439 -0.8521 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2845 -1.3388 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7625 1.3531 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0693 1.7037 0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6128 0.1776 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0805 2.1642 -1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1394 -3.2834 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2703 -0.0878 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2454 -4.2498 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6210 -3.7391 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6082 0.6497 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8279 2.0356 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2330 1.7362 3.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4490 3.1376 -0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1546 2.9880 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
3 23 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 14 2 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 18 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
13 38 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 42 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 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(R)-cyano-(4-fluoro-3-phenoxyphenyl)methyl] (1S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15?,18-,20+/m0/s1
4.3 InChlKey
QQODLKZGRKWIFG-RUTXASTPSA-N
4.4 Canonical SMILES
CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C
4.5 lsomeric SMILES
CC1([C@H](C1C=C(Cl)Cl)C(=O)O[C@@H](C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)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
