3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
6.3398 0.4663 1.2885 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.4649 -0.8315 -1.2143 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0686 0.2455 0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2582 1.6315 -1.1122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8443 -1.1480 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2735 0.1285 0.4087 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5945 0.1401 -0.2919 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1560 -1.7677 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4094 -2.1504 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7898 0.4065 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1115 0.7603 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0520 0.0499 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2440 0.7954 -0.4164 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4633 0.0986 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3127 2.2415 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3165 -0.6454 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7211 0.2831 1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5539 -1.3552 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3713 3.4238 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2426 -2.7728 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2657 0.2524 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6314 0.5626 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9137 -1.0448 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7963 -2.5290 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2259 -2.2554 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6497 -2.8975 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7444 -1.7117 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2552 -2.6812 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6262 0.9728 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1930 0.6139 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0988 -0.7673 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1445 1.2739 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7853 0.1954 2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3966 -0.4605 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2698 -1.3877 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0567 -0.8028 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4229 4.4723 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5513 -2.7825 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7927 -3.3563 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1622 -3.2801 0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 29 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 19 3 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-4-methylhept-4-en-1-yn-3-yl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C16H20Cl2O2/c1-6-8-10(3)12(7-2)20-15(19)14-11(9-13(17)18)16(14,4)5/h2,8-9,11-12,14H,6H2,1,3-5H3/b10-8+
4.3 InChlKey
XCUGQTFVQHTFPD-CSKARUKUSA-N
4.4 Canonical SMILES
CCC=C(C)C(C#C)OC(=O)C1C(C1(C)C)C=C(Cl)Cl
4.5 lsomeric SMILES
CC/C=C(\C)/C(C#C)OC(=O)C1C(C1(C)C)C=C(Cl)Cl
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
