3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
-1.7655 2.1497 -3.0981 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.9290 0.4686 2.1553 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9239 1.1875 0.3671 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9049 -0.7334 0.3433 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0144 3.0546 -0.8391 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4969 -1.5674 -0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1079 -4.8662 -0.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7768 -1.5064 -0.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9213 0.3485 1.9877 O 0 5 0 0 0 0 0 0 0 0 0 0
5.7425 0.6243 -0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8797 -2.8087 0.0809 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8083 0.7308 0.7993 N 0 3 0 0 0 0 0 0 0 0 0 0
2.5548 0.5137 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1823 2.4806 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3574 1.1016 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5771 1.3050 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1672 2.4396 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2047 3.2718 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5322 1.2080 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4020 2.6841 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0777 1.9759 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4393 2.2878 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2602 1.3601 -1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6221 1.6721 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7007 -0.9305 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7959 0.5489 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5096 -2.9942 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1022 -3.5075 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1683 -5.5026 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9931 -6.9963 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5718 0.4947 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0737 4.3465 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1895 3.3139 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7463 2.6529 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9738 0.9958 -1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8172 1.5648 2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1306 -3.4176 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8823 -3.2731 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5884 -5.2909 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8439 -5.1175 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5567 -7.2227 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 -7.3932 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9516 -7.5153 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
4 26 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 25 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 25 2 0 0 0 0
9 12 1 0 0 0 0
10 12 2 0 0 0 0
11 28 2 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
27 28 1 0 0 0 0
27 37 1 0 0 0 0
27 38 1 0 0 0 0
29 30 1 0 0 0 0
29 39 1 0 0 0 0
29 40 1 0 0 0 0
30 41 1 0 0 0 0
30 42 1 0 0 0 0
30 43 1 0 0 0 0
M CHG 2 9 -1 12 1
4. 国际命名与标识
4.1 IUPAC Name
(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
4.2 InChl
InChI=1S/C18H13ClF3NO7/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22/h3-8H,2,9H2,1H3
4.3 InChlKey
IPPAUTOBDWNELX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]
4.5 lsomeric SMILES
-
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
