3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-4.9576 3.2015 -1.2117 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2363 3.1814 0.9390 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9950 1.5395 -0.2681 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1781 0.3587 2.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0141 -1.8000 -0.0885 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2253 -4.6800 0.0519 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3086 1.8221 1.2766 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0308 -2.6108 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3185 -2.4637 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0599 -0.4608 0.4949 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0788 -4.0156 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2714 -3.8690 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2416 0.3522 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1791 -6.0184 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2545 0.2882 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2468 0.7232 0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 0.6954 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8266 -6.8990 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6713 1.1313 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9908 0.1010 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3359 1.4668 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3473 1.4388 -1.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3801 1.8269 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8768 1.8172 1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1963 0.7869 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6393 1.6452 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4762 2.5755 -1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9282 2.3783 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4801 2.9430 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3495 2.5445 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0318 -2.1856 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8517 -2.6964 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6335 -2.5375 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1040 -1.9307 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1528 -0.6069 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4000 -3.9533 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 -4.5627 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2493 -4.3426 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1065 -3.7958 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0571 -5.9877 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1654 -6.4881 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4997 0.3962 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6984 -6.8532 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8610 -6.6414 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6826 -7.9424 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0841 1.2742 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6700 -0.5526 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3791 1.7105 -2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2049 2.4817 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7826 0.6478 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9778 -0.5908 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5536 2.8763 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3346 3.5216 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1032 2.8026 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 16 1 0 0 0 0
4 51 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 21 1 0 0 0 0
7 30 2 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
17 22 2 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 24 1 0 0 0 0
19 46 1 0 0 0 0
20 25 2 0 0 0 0
20 47 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
4.2 InChl
InChI=1S/C23H24F3N3O/c1-2-28-12-14-29(15-13-28)21(17-5-8-18(9-6-17)23(24,25)26)19-10-7-16-4-3-11-27-20(16)22(19)30/h3-11,21,30H,2,12-15H2,1H3
4.3 InChlKey
NGAPBLRRJSKIRT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCN(CC1)C(C2=CC=C(C=C2)C(F)(F)F)C3=C(C4=C(C=CC=N4)C=C3)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
