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
3.9852 -1.6828 1.8766 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.2301 -3.2831 -0.8485 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0190 1.7586 -0.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9889 3.6156 -1.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1966 -1.9101 0.6827 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1371 3.8047 2.1575 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3245 1.6869 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4493 0.4731 -0.0849 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2513 1.6293 -1.0207 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1295 2.6400 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7514 1.5425 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9788 -0.7717 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0257 2.4572 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 -1.7468 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2080 2.4800 -0.1221 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3648 1.5421 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1628 3.2242 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2388 0.2391 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5726 1.9671 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3205 -0.6386 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6544 1.0893 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5284 -0.2135 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0506 -2.6117 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5773 -2.5876 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3692 -3.3412 1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4224 -3.2932 -1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2143 -4.0467 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2590 -4.0227 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7259 0.3209 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5791 1.5156 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3197 3.6690 0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8234 2.4108 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1206 2.5988 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3343 1.0395 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8807 0.9886 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1993 2.5300 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8107 -0.9218 -1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3177 3.1978 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3073 -0.0779 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6864 2.9797 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5949 1.4202 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3743 -0.8929 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1003 -2.0452 -1.7481 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7331 -3.3628 2.3445 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0563 -3.2790 -2.3253 H 1 0 0 0 0 0 0 0 0 0 0 0
0.3162 -4.6154 1.7413 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1533 -4.5786 -0.5928 H 1 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
M ISO 5 43 2 44 2 45 2 46 2 47 2
4. 国际命名与标识
4.1 IUPAC Name
[cyano-[3-(2,3,4,5,6-pentadeuteriophenoxy)phenyl]methyl] 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/i3D,4D,5D,8D,9D
4.3 InChlKey
OWZREIFADZCYQD-YQYLVRRTSA-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
[2H]C1=C(C(=C(C(=C1[2H])[2H])OC2=CC=CC(=C2)C(C#N)OC(=O)C3C(C3(C)C)C=C(Br)Br)[2H])[2H]
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
