3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
7.8413 -3.1643 0.2247 F 0 0 0 0 0 0 0 0 0 0 0 0
7.2741 -1.2922 1.1850 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8984 -2.9819 1.2088 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4468 -0.8090 0.2613 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0867 -0.9330 -0.6196 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 -1.4294 -0.5280 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3166 0.3256 -0.3162 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7720 4.8962 0.2486 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8569 0.8429 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0889 -0.3403 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6661 -0.4604 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1507 0.4230 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1995 -1.8259 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4901 2.2146 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8372 -0.3951 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1130 -0.6424 1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0892 -0.6932 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5450 -0.5118 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2691 -0.7593 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8062 -2.3285 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1747 3.0106 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4453 2.7637 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2266 -0.7338 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6735 -0.8365 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3225 -0.9503 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6229 0.2724 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2724 -2.0790 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6184 -2.1306 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8254 4.3313 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0840 4.0956 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6860 -0.9687 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3229 1.4445 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3612 0.2186 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6786 1.4266 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0899 0.9582 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9497 -1.2867 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8436 -2.6644 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2537 -0.2532 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7453 -0.6950 1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 -0.4533 -2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6959 -0.9011 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1957 2.6218 -2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6824 2.1781 2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0774 0.2334 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9698 -1.5457 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7237 -2.9905 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1155 -3.0969 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5708 4.9907 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0343 4.5683 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2299 -1.9090 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8108 2.4039 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4148 0.2005 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1975 2.3579 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 10 2 0 0 0 0
7 24 2 0 0 0 0
7 26 1 0 0 0 0
8 29 2 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 35 1 0 0 0 0
13 20 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
16 19 2 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
21 29 1 0 0 0 0
21 42 1 0 0 0 0
22 30 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
25 31 2 0 0 0 0
26 32 2 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
31 33 1 0 0 0 0
31 50 1 0 0 0 0
32 34 1 0 0 0 0
32 51 1 0 0 0 0
33 34 2 0 0 0 0
33 52 1 0 0 0 0
34 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]quinoline
4.2 InChl
InChI=1S/C26H19F3N4O/c27-26(28,29)17-33-15-23(18-11-13-30-14-12-18)25(32-33)20-6-9-22(10-7-20)34-16-21-8-5-19-3-1-2-4-24(19)31-21/h1-15H,16-17H2
4.3 InChlKey
NOIXNOMHHWGUTG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=C(C=C3)C4=NN(C=C4C5=CC=NC=C5)CC(F)(F)F
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
