3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
-2.8001 0.2721 -3.9155 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2318 -1.2455 -0.1373 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2120 0.6948 -1.1061 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2286 0.5667 1.0646 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0929 -3.5048 -0.1988 O 0 5 0 0 0 0 0 0 0 0 0 0
0.0926 3.5040 0.2150 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.8354 -2.4511 -0.1035 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8355 2.4463 0.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0127 -0.0026 0.0433 N 0 0 3 0 0 0 0 0 0 0 0 0
-0.5831 -2.4531 -0.1254 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.5832 2.4509 0.1643 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.7412 -0.0774 1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6186 -0.0012 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7839 0.0846 -1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7660 -0.1820 2.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1012 -1.2063 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1012 1.2055 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1932 0.0016 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4959 -1.2049 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4959 1.2067 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8681 0.1755 -2.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5020 -0.2831 3.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6844 0.0031 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4120 -0.9448 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3774 0.8074 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4362 -0.7924 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4461 0.9582 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1319 -1.0709 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1140 0.6959 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0593 -2.1324 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0688 2.1301 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2415 1.0706 -2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2276 -0.7037 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1281 0.5989 3.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1430 -1.1701 3.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7878 -0.3557 4.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 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
6 11 1 0 0 0 0
7 10 2 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
12 25 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 26 1 0 0 0 0
14 27 1 0 0 0 0
15 22 1 0 0 0 0
15 28 1 0 0 0 0
15 29 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 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
M CHG 4 5 -1 6 -1 10 1 11 1
4. 国际命名与标识
4.1 IUPAC Name
N-(2-chloroethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
4.2 InChl
InChI=1S/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3
4.3 InChlKey
MNFMIVVPXOGUMX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CCCl)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
