3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
4.1980 0.2811 2.0100 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9979 1.4738 0.3657 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3006 2.2110 1.5240 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7237 -0.6944 -0.1607 N 0 0 1 0 0 0 0 0 0 0 0 0
3.2162 -2.7014 -2.1018 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6760 1.3079 -0.6462 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8896 -0.6968 1.2774 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9167 0.4244 0.0413 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5768 -0.8089 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 -1.5019 -1.5399 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6131 0.0369 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 -1.8746 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8765 1.1142 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 -0.6523 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4759 0.3477 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1843 -1.6373 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8566 0.3643 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5434 -1.6272 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9641 1.3512 -1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3644 -0.6327 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8060 2.3248 -1.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1424 2.2585 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7603 -0.6681 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6768 1.1338 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4796 -0.5083 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8967 -1.5053 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3636 -0.8150 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8206 -0.5889 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1220 0.9491 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5834 -2.2770 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4771 -2.6588 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0540 -2.4446 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5815 -3.1328 -2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5585 -2.4138 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9521 -2.3999 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0890 1.3944 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4276 3.1073 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8480 2.9924 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
3 13 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
5 33 1 0 0 0 0
6 17 1 0 0 0 0
6 22 2 0 0 0 0
7 23 3 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 20 2 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
4.2 InChl
InChI=1S/C16H15F3N4/c17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15/h1-5,11-12H,6,8-9,21H2/t11-,12+/m0/s1
4.3 InChlKey
BJXYHBKEQFQVES-NWDGAFQWSA-N
4.4 Canonical SMILES
C1C(CN(CC1N)C2=C3C=CC=NC3=C(C=C2)C#N)C(F)(F)F
4.5 lsomeric SMILES
C1[C@@H](CN(C[C@@H]1N)C2=C3C=CC=NC3=C(C=C2)C#N)C(F)(F)F
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
