3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
0.2975 1.9402 1.3013 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.1772 -1.7995 -2.0155 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.7761 0.8606 2.2570 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.2494 -3.4907 0.6080 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0919 -2.9603 -1.1478 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 -2.4139 0.8305 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3690 3.3932 -1.1778 O 0 5 0 0 0 0 0 0 0 0 0 0
0.4791 2.2712 -1.5585 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1054 -0.8645 1.3271 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.1804 1.2626 0.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7270 -0.1263 -1.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7011 2.3335 -1.1417 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.5705 0.1681 0.8559 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.6062 -0.0465 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2219 -1.1814 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3041 1.1596 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9030 0.1030 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5354 -1.1102 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6175 1.2307 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2333 0.0959 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8707 -0.2081 -2.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4999 -2.4874 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 0.9975 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0805 -0.5665 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0289 1.2239 1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2358 -0.3400 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2101 0.5552 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0035 -2.0019 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1659 2.1686 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7512 0.3115 -2.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0284 0.2903 -2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7739 -1.2373 -2.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0118 1.9218 2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1583 -0.8606 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
3 27 1 0 0 0 0
4 22 1 0 0 0 0
5 22 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
8 12 2 0 0 0 0
9 13 1 0 0 0 0
10 13 2 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
13 20 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
16 19 2 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 33 1 0 0 0 0
26 27 1 0 0 0 0
26 34 1 0 0 0 0
M CHG 4 7 -1 9 -1 12 1 13 1
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-2,4-dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline
4.2 InChl
InChI=1S/C14H7Br3F3N3O4/c1-21(13-9(16)2-6(15)3-10(13)17)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3
4.3 InChlKey
USMZPYXTVKAYST-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)C2=C(C=C(C=C2Br)Br)Br
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
