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
3.4119 0.3349 -1.6501 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.3582 1.3530 -0.0245 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3908 -0.3319 1.3601 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1594 1.4097 1.7908 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2689 -1.6940 0.5318 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 -3.9975 0.7012 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5129 2.9393 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5460 -3.1841 -1.5013 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5844 -2.8367 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4069 -1.4991 -0.0473 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8413 -2.7285 0.5891 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7889 -3.1785 -1.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9582 -3.4182 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5317 -0.8420 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6344 -2.8939 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4531 -0.0408 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7014 -1.7558 0.5490 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5781 0.5940 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2701 -0.3773 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1704 -2.5603 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6173 0.6487 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4551 -0.1140 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1497 1.9379 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9873 1.1753 1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3346 2.2013 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1401 3.0415 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5911 2.9321 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3533 3.2505 -1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7916 3.0351 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0295 3.3535 -1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 3.2457 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7328 -0.8044 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3344 -3.1238 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3755 -2.9887 -2.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5113 -4.2380 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1282 -2.5868 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9135 -4.4884 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5785 -2.9397 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4745 -3.3324 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6258 -1.0134 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9889 -2.2514 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7138 0.4321 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9752 -0.9041 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9101 1.3805 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7538 3.2037 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2019 2.7912 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7973 3.3340 -2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2377 2.9556 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6606 3.5180 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6782 3.3302 -0.2219 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
[cyano-(3-phenoxyphenyl)methyl] 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-
4.3 InChlKey
ZXQYGBMAQZUVMI-UNOMPAQXSA-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(C1C(=O)OC(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
