3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
0.1466 3.9096 0.2339 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3325 3.4312 -1.2786 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9273 3.5939 0.8067 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8228 -1.8912 -0.6803 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4788 -0.0338 0.3855 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8618 -0.2229 -1.6911 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4329 -0.0203 2.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9093 -0.6918 -1.1143 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7180 0.8279 -0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2197 -0.1332 0.2078 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6016 -0.6003 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1379 -0.5618 1.1977 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6848 -0.2502 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3052 -0.7633 -1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9050 -0.3013 -2.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7654 -0.1069 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2728 -1.0124 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5764 1.2508 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5206 -0.4927 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6792 1.6646 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1023 -2.3968 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5630 -1.3891 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1619 -3.2702 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3936 -2.7654 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9408 3.1196 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9093 -0.8939 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2589 0.9623 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6001 -1.6863 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8569 -0.1359 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2259 -1.6384 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6439 -0.6796 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8153 0.8383 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0350 -0.4120 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3459 -1.8600 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9948 -0.3704 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8893 0.7862 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6377 -0.7534 -3.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3685 1.9677 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6682 -0.1813 3.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8256 -2.8628 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0271 -4.3395 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2106 -3.4603 -0.0803 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 26 1 0 0 0 0
5 26 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 19 1 0 0 0 0
9 20 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol
4.2 InChl
InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1
4.3 InChlKey
XEEQGYMUWCZPDN-DOMZBBRYSA-N
4.4 Canonical SMILES
C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O
4.5 lsomeric SMILES
C1CCN[C@H](C1)[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O
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
