3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
2.0554 -1.8430 2.7628 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.9784 1.4711 -1.8093 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8933 2.1401 0.2520 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0468 0.3714 -0.2673 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3494 -2.2509 0.3216 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3450 2.4412 -0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1839 1.7020 1.9426 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4819 -0.6944 -1.3448 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.9251 1.1266 -0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6576 -0.0189 -0.6851 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.8715 -1.7000 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4646 -1.4513 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4210 0.1392 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6793 0.1528 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1696 -0.4249 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3740 -0.5717 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8247 -2.4108 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3252 -1.1918 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6854 -0.9275 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0759 -1.8466 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4413 -0.3834 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 -0.1193 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8723 1.0171 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6961 1.4739 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5665 3.7992 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4450 0.1354 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5974 -3.4041 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0169 -1.1402 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1296 -0.1675 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9711 0.2871 -2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7903 -2.4329 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6313 3.9695 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2426 4.4490 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9769 4.0328 1.2176 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 11 1 0 0 0 0
5 12 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 24 2 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
13 24 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
15 26 1 0 0 0 0
16 20 1 0 0 0 0
17 20 2 0 0 0 0
17 27 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 28 1 0 0 0 0
20 31 1 0 0 0 0
21 29 1 0 0 0 0
22 30 1 0 0 0 0
25 32 1 0 0 0 0
25 33 1 0 0 0 0
25 34 1 0 0 0 0
M CHG 2 8 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
4.2 InChl
InChI=1S/C15H9ClF3NO5/c1-24-14(21)10-7-9(3-4-12(10)20(22)23)25-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3
4.3 InChlKey
AHGMXAFUHVRQAD-UHFFFAOYSA-N
4.4 Canonical SMILES
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
