3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
3.7626 2.8696 -1.0675 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6374 2.7773 1.1015 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3230 1.8765 0.0651 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2201 -1.1914 2.1470 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.6339 0.8816 2.7391 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3311 -0.3299 -0.3121 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5146 -2.9383 -0.2007 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4805 -3.7916 -0.2859 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6835 -0.0521 1.9039 N 0 3 0 0 0 0 0 0 0 0 0 0
1.0744 -0.3947 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7640 -1.6185 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0545 0.9047 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1524 -1.6185 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5299 0.6483 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8162 0.7905 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2101 0.7618 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9108 -0.4488 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2860 0.1890 0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4171 -2.9851 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1412 0.8785 -1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2645 0.1906 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6533 -0.0398 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9700 2.0445 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5085 0.6497 -1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7265 -0.0540 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8666 1.4790 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7286 1.5400 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8306 -1.2107 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3326 1.7640 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9930 -0.4912 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4330 -3.4270 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5668 1.2332 -2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4502 -3.3234 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2452 -0.3998 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9727 0.8305 -2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9027 -1.0947 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2680 0.1491 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1533 0.6002 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
3 23 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 12 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 33 1 0 0 0 0
8 19 2 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 13 2 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
16 17 2 0 0 0 0
16 23 1 0 0 0 0
17 30 1 0 0 0 0
18 22 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 22 2 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 34 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 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-[(4-methyl-2-nitrophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-4-amine
4.2 InChl
InChI=1S/C16H13F3N4O2/c1-9-2-3-10(15(4-9)23(24)25)7-20-13-5-11(16(17,18)19)6-14-12(13)8-21-22-14/h2-6,8,20H,7H2,1H3,(H,21,22)
4.3 InChlKey
FIFXIQQUXZVXNB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)CNC2=CC(=CC3=C2C=NN3)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
