3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
2.3891 2.2179 2.9845 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.0387 -0.6262 -2.0476 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1976 0.0843 -0.3575 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8301 -1.5881 -0.1086 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8726 -1.1674 -0.0815 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 3.1885 0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1631 -4.6509 0.3373 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5975 -0.5293 1.3031 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2000 -2.8696 -0.1991 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6444 1.1801 -1.8399 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.3468 1.8358 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4305 1.6653 -0.7042 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.2373 1.1252 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1819 -2.5354 0.1352 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5063 2.8097 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1018 2.0347 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9397 1.5127 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3708 3.7192 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6616 -0.2636 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7915 2.3179 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6685 3.3317 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8551 0.5676 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1758 -2.9689 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6197 1.7974 1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9953 1.9635 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9008 -3.3407 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6515 0.9221 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0273 1.0884 -1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9577 -0.3687 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0290 -5.5237 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4849 -6.9293 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5876 -2.6893 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2842 0.8001 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0386 4.7306 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3307 4.0517 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0841 -2.3584 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4618 -4.0188 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7518 -2.8451 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3664 2.3679 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3002 0.5124 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1716 0.8258 -2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6993 -5.1867 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4334 -5.5073 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3592 -7.6246 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2277 -7.2734 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9658 -6.9584 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 29 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
7 26 1 0 0 0 0
7 30 1 0 0 0 0
8 19 2 0 0 0 0
9 26 2 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
12 16 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
14 23 1 0 0 0 0
14 26 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 21 1 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 35 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 39 1 0 0 0 0
27 40 1 0 0 0 0
28 41 1 0 0 0 0
30 31 1 0 0 0 0
30 42 1 0 0 0 0
30 43 1 0 0 0 0
31 44 1 0 0 0 0
31 45 1 0 0 0 0
31 46 1 0 0 0 0
M CHG 2 10 -1 12 1
4. 国际命名与标识
4.1 IUPAC Name
(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
4.2 InChl
InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3
4.3 InChlKey
CONWAEURSVPLRM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(C)OC(=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
