3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-6.8555 -0.3106 1.5133 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.1414 -0.5196 -0.6264 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.7257 1.4369 0.2260 F 0 0 0 0 0 0 0 0 0 0 0 0
7.2580 -0.6791 0.6085 O 0 5 0 0 0 0 0 0 0 0 0 0
5.8832 -2.3869 0.4961 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3907 -0.4213 -0.3388 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2128 -1.8522 -0.8985 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8305 2.3869 -0.4438 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1063 -1.1528 0.4551 N 0 3 0 0 0 0 0 0 0 0 0 0
2.6674 0.1052 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7618 -0.7155 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 1.4810 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2135 0.1867 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 -0.5062 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7322 -0.7677 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0846 -1.6426 -0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1814 1.9839 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0217 -0.2648 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6970 0.7852 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0182 -1.5937 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2463 1.1111 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9127 -0.0985 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0670 0.9891 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3882 -1.3898 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3776 0.1197 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8226 3.7156 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 1.1214 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5567 -1.8389 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8229 -2.3400 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3935 3.0484 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0678 1.6531 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6309 -2.6085 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2376 1.5381 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1273 2.1326 -1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4562 2.0023 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0394 -2.2430 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5372 4.3596 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8298 4.1567 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0415 3.7265 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 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
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 16 2 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 34 1 0 0 0 0
9 18 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 17 1 0 0 0 0
13 27 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 21 2 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
19 23 1 0 0 0 0
19 31 1 0 0 0 0
20 24 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
M CHG 2 4 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-4-nitro-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]aniline
4.2 InChl
InChI=1S/C17H13F3N4O2/c1-21-14-7-6-13(24(25)26)8-16(14)23-9-15(22-10-23)11-2-4-12(5-3-11)17(18,19)20/h2-10,21H,1H3
4.3 InChlKey
LITXVDAFEYLWQE-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC1=C(C=C(C=C1)[N+](=O)[O-])N2C=C(N=C2)C3=CC=C(C=C3)C(F)(F)F
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
