3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
-4.4681 -0.6918 -1.2817 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5464 1.1985 -0.2211 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5479 -0.6700 0.8913 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4401 3.5222 -0.0534 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.3388 -3.5047 0.0206 O 0 5 0 0 0 0 0 0 0 0 0 0
1.4978 2.4957 0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5687 -2.4208 0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7098 0.0401 0.0796 N 0 0 3 0 0 0 0 0 0 0 0 0
0.2462 2.4746 -0.0117 N 0 3 0 0 0 0 0 0 0 0 0 0
0.3170 -2.4370 0.0403 N 0 3 0 0 0 0 0 0 0 0 0 0
0.3089 0.0191 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5182 0.0389 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3811 0.0779 1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4194 1.2164 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3846 -1.1993 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4919 -0.0225 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8127 1.1956 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7779 -1.2198 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9744 0.0103 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3930 0.1215 2.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9816 -0.0447 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6181 -1.3407 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6761 1.1405 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3092 0.9238 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2849 -0.8168 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0044 -0.8050 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0129 0.9666 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3884 2.1171 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3364 -2.1530 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7667 1.0185 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7496 -0.7628 2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9343 0.1443 3.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1519 -1.9526 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5473 -1.8825 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6820 -1.2602 -0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2162 2.1161 -0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7290 1.1166 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
3 21 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 14 1 0 0 0 0
10 15 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 19 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 20 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 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
N-ethyl-N-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline
4.2 InChl
InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3
4.3 InChlKey
PTFJIKYUEPWBMS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC(=C)C)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
