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
4.0277 1.9294 -1.7428 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7095 3.5714 0.6896 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1034 -1.7219 0.5549 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 -3.5904 0.6476 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3356 1.6148 -0.7909 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6538 -3.9147 -1.9265 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5775 -1.3694 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5537 -0.2761 -0.0115 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3798 -1.3883 0.9631 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6700 -2.3177 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8903 -1.1005 0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8440 1.0503 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 -2.3804 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4582 2.0631 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0353 -2.5559 0.3019 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2734 -1.7262 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8160 -3.3187 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2245 -0.4277 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4808 -2.2487 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3829 0.3481 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6390 -1.4730 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5901 -0.1746 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2912 2.4273 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9493 2.4627 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6175 3.1827 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8978 3.2817 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5659 4.0017 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2061 4.0511 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 -0.2673 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5366 -1.1897 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9733 -3.3126 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4177 -1.9699 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7265 -2.4229 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5668 -0.5808 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3692 -2.0423 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8057 -0.4947 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5053 1.2319 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1167 -3.2517 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2894 -0.0366 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5340 -3.2594 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5792 -1.8799 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4957 0.4250 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4870 1.8915 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8962 3.1447 -2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6206 3.3246 2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0271 4.6009 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6092 4.6923 0.7541 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] 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?/m1/s1
4.3 InChlKey
KAATUXNTWXVJKI-QPIRBTGLSA-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(C1C(=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
