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
4.1915 1.9139 -1.8569 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 3.6566 0.7739 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0799 -1.7041 0.5569 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4504 -3.5644 0.6545 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3718 1.6168 -0.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6673 -3.9035 -1.9217 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 -1.4127 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5913 -0.2889 -0.0019 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3759 -1.4082 0.9659 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6441 -2.3585 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9036 -1.1861 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9222 1.0259 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2627 -2.3575 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5658 2.0281 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0553 -2.5430 0.3045 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2967 -1.7184 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 -3.3067 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 -0.4205 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5023 -2.2451 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4143 0.3507 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6636 -1.4741 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6197 -0.1763 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3309 2.4341 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9898 2.4728 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6597 3.1908 -1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9418 3.2966 1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6117 4.0146 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2528 4.0674 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9385 -0.2554 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5405 -1.2183 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9202 -3.3631 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3999 -2.0290 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6970 -2.4339 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5960 -0.6868 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3527 -2.1430 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8377 -0.5799 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5890 1.2087 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1342 -3.2380 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3191 -0.0261 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5516 -3.2554 1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6023 -1.8842 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5276 0.4197 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5256 1.9005 1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9378 3.1501 -2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6653 3.3420 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0748 4.6148 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5605 4.7116 0.7467 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,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
4.2 InChl
InChI=1S/C22H19Br2NO3/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
OWZREIFADZCYQD-GGPKGHCWSA-N
4.4 Canonical SMILES
CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)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(Br)Br)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
