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
5.0806 -2.5535 1.2005 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7549 -4.2096 -0.5219 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0029 -2.6232 -1.8160 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7721 -3.3777 -0.1880 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1462 1.8096 0.2061 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9484 2.2252 -1.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4709 -0.4675 1.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7451 0.3182 -2.8127 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7260 1.1994 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6707 0.2602 1.4173 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3204 1.6767 1.0901 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7524 1.7384 1.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2534 0.9628 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 -0.7944 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4658 1.9369 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6488 -2.0283 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2427 2.0441 -0.8823 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0463 -3.0509 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1647 1.9704 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5195 1.0801 -1.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6656 0.7711 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9799 3.1011 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9817 0.7026 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2961 3.0324 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7971 1.8332 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7308 -0.8649 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0558 -0.7803 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6317 -1.3362 1.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3249 -1.1806 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9007 -1.7366 1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2473 -1.6588 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6834 0.0062 2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1147 2.3301 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1328 2.7022 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3506 1.8907 2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5979 1.0474 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1460 0.3273 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5715 0.4681 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5641 1.9102 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2261 -0.5911 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4391 3.0568 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0380 -0.1156 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6052 4.0436 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9293 3.9143 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8187 1.8158 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3477 -0.4344 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3633 -1.3970 2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5931 -1.1253 -2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6188 -2.1090 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2350 -1.9718 -0.5080 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
[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-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-/m1/s1
4.3 InChlKey
ZXQYGBMAQZUVMI-RDDWSQKMSA-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
