3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
4.6587 -0.7191 0.8134 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6859 1.0319 -0.4660 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5010 -0.9491 -1.3432 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6686 3.5123 -0.4767 O 0 5 0 0 0 0 0 0 0 0 0 0
0.3176 -3.4652 0.2862 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.3030 2.5731 -0.2544 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5487 -2.3095 0.2798 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6021 0.1425 0.0212 N 0 0 3 0 0 0 0 0 0 0 0 0
-0.0540 2.4999 -0.3242 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.2996 -2.3775 0.2087 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.7337 -0.5748 -0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9648 0.2710 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7002 -0.7746 -2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4084 0.0499 -1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2782 0.3018 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2043 0.0630 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2711 0.4248 2.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5656 1.2222 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4447 -1.1765 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9339 0.6402 3.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9561 1.1435 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8351 -1.2552 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5908 -0.0951 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0777 -0.1795 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7126 -1.4125 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8727 1.3095 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7519 0.0806 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4226 -0.4377 -3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3176 -1.6646 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5284 1.0334 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8921 -0.5785 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9173 1.1929 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9277 -0.5476 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5962 1.2734 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6574 -0.4786 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1768 0.7237 4.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5931 -0.1972 4.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5292 1.5589 3.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5639 2.0351 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3597 -2.2056 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
3 24 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 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 24 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-(cyclopropylmethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
4.2 InChl
InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3
4.3 InChlKey
ITVQAKZNYJEWKS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CC1CC1)C2=C(C=C(C=C2[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
