3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
1.9110 2.0355 2.6388 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.8314 -1.5376 -1.7356 F 0 0 0 0 0 0 0 0 0 0 0 0
5.9130 -0.3121 -0.3099 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7896 -2.0417 0.3793 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1413 2.2068 0.2148 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7687 -1.4739 1.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6736 0.3403 -1.1852 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.0245 -1.3688 0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8089 -0.2516 -0.4966 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.0864 1.5923 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5509 -0.2594 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2585 1.4399 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3132 0.3596 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5415 0.3647 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5273 -0.1428 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0568 2.2262 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 1.6074 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1667 1.2743 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4845 0.8141 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3012 0.4829 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6189 0.0229 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9062 -2.5405 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7399 -0.9889 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6581 -3.8495 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5588 -0.1213 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8652 3.1936 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 2.1254 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7937 0.9407 -1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0130 0.3497 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7789 -0.4544 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5608 -2.4121 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0355 -2.5536 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0139 -4.6936 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0320 -3.9924 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5293 -3.8550 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 23 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
8 9 2 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
15 23 1 0 0 0 0
16 17 2 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
22 24 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
M CHG 2 7 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene
4.2 InChl
InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3
4.3 InChlKey
OQMBBFQZGJFLBU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=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
