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
5.8483 0.2486 -1.0806 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.0548 -0.6132 1.7351 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7717 -0.5501 -0.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9788 -1.0453 -0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2026 -0.5673 -0.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9973 -3.2256 -2.4275 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8963 2.1337 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3376 1.8665 -0.0254 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2568 1.2090 -0.8227 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3631 1.5711 1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2861 3.4437 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1485 1.0384 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0593 -0.2551 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2278 0.3107 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4864 -1.9452 -0.1788 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9246 -2.1257 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 -2.6596 -1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9159 -1.2517 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2529 -3.1679 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2353 -1.4200 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5723 -3.3359 1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5635 -2.4622 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9183 0.7880 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3094 1.3399 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2520 1.5546 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0245 2.7053 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9669 2.9200 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3530 3.4954 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8864 2.6724 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 1.5635 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2680 1.5289 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6324 2.2214 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7037 0.5614 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4352 4.1796 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2092 3.3337 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7226 3.8577 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8784 1.0480 1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1510 -2.3141 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6627 -0.4624 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4912 -3.8571 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8280 -4.1474 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5895 -2.5980 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0641 0.7512 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7296 1.1079 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5497 3.1542 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2226 3.5351 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1310 4.5584 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 13 2 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
6 17 3 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 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
12 37 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 47 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-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1
4.3 InChlKey
KAATUXNTWXVJKI-NSHGMRRFSA-N
4.4 Canonical SMILES
CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)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(Cl)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
