3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
-3.8315 -1.7294 -0.0345 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0374 0.1498 1.0286 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0214 0.1300 -1.1459 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1145 3.4334 -0.1012 O 0 5 0 0 0 0 0 0 0 0 0 0
1.8780 2.5120 -0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4664 -3.5695 -0.0248 O 0 5 0 0 0 0 0 0 0 0 0 0
2.2891 -2.3462 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2452 0.1156 -0.0689 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6296 2.4274 -0.0915 N 0 3 0 0 0 0 0 0 0 0 0 0
1.0409 -2.4560 -0.0383 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.1827 2.1581 -0.0813 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8336 -0.0085 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 1.1320 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9671 0.1656 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9710 0.2071 1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2476 -1.2741 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3586 1.0069 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9448 -0.2587 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1417 -1.3993 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4383 -0.1563 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0250 0.1853 2.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4300 -0.4252 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 -0.5583 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8793 1.1461 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6666 -0.6303 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5628 1.1288 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6157 -2.3775 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 0.5940 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5955 -1.1441 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9417 -0.1625 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 1.0378 2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4512 -0.7434 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6168 0.2504 3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8056 3.0926 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1888 2.0534 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
4 9 1 0 0 0 0
5 9 2 0 0 0 0
6 10 1 0 0 0 0
7 10 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 13 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 21 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
M CHG 4 4 -1 6 -1 9 1 10 1
4. 国际命名与标识
4.1 IUPAC Name
3-N,3-N-diethyl-2,4-dinitro-6-(trifluoromethyl)benzene-1,3-diamine
4.2 InChl
InChI=1S/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3
4.3 InChlKey
OFDYMSKSGFSLLM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C1=C(C=C(C(=C1[N+](=O)[O-])N)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
