3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
4.4250 0.4161 -1.3353 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3898 -1.3785 -0.1180 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 0.5759 0.8331 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1771 -3.4950 0.1302 O 0 5 0 0 0 0 0 0 0 0 0 0
0.4022 3.5104 -0.3846 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.7127 -2.3786 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5554 2.5235 -0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8107 0.0779 -0.0856 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4605 -2.4182 0.0660 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.3033 2.4787 -0.2937 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.5358 0.1922 1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5690 0.0243 -1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4096 0.0311 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5739 0.3105 2.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0253 -0.3420 -1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2631 -1.1969 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3403 1.2115 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3923 -0.0629 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6569 -1.2437 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7341 1.1646 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2903 0.4790 3.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8690 -0.3670 -2.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8830 -0.1127 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1769 -0.6783 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1779 1.0811 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1308 -0.7213 -2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5217 0.9829 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9126 1.1765 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9438 -0.5817 2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5033 0.3819 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0978 -1.3283 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1898 -2.1896 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3358 2.0673 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9041 1.3854 3.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9408 -0.3773 3.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5644 0.5577 4.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8724 0.6133 -2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4817 -1.1031 -3.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9039 -0.6338 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
6 9 2 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 21 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 22 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
M CHG 4 4 -1 5 -1 9 1 10 1
4. 国际命名与标识
4.1 IUPAC Name
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
4.2 InChl
InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3
4.3 InChlKey
ZSDSQXJSNMTJDA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[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
