3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
0.0566 -4.1663 -0.5919 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0652 2.0236 -1.3860 F 0 0 0 0 0 0 0 0 0 0 0 0
8.0090 2.3096 -0.4293 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2362 3.2283 0.4589 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2232 -0.4302 0.4591 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5123 0.9616 0.5896 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5188 -1.4059 0.3128 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1642 2.6263 1.5459 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 -1.9833 -0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3820 0.0694 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9574 -1.3203 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6615 1.0389 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8342 -2.5333 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0546 2.3219 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4939 0.3800 2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4674 -2.6022 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5577 0.7560 -1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4684 -3.7664 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3323 3.2846 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8854 1.6620 2.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8413 1.7378 -2.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5167 -1.5903 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2291 3.0036 -2.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5535 -4.7450 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0515 -1.2303 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9610 0.0885 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2737 -1.8323 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3713 0.2393 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1303 0.8293 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4430 -1.0916 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6885 2.1367 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3010 -2.0074 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4550 -1.6740 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0059 -0.5512 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2824 -0.3448 2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2427 -0.2115 -1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5345 -3.9547 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6378 4.2841 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9891 1.9629 3.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7563 1.5173 -3.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4513 3.7761 -2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7536 -5.7722 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0155 -2.9452 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0459 0.6207 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3402 -2.8681 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0619 1.8631 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4069 -1.5565 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 31 1 0 0 0 0
3 31 1 0 0 0 0
4 31 1 0 0 0 0
5 22 2 0 0 0 0
6 28 1 0 0 0 0
6 31 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 34 1 0 0 0 0
8 14 1 0 0 0 0
8 20 2 0 0 0 0
9 22 1 0 0 0 0
9 25 1 0 0 0 0
9 43 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
15 20 1 0 0 0 0
15 35 1 0 0 0 0
16 22 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
18 24 2 0 0 0 0
18 37 1 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 29 1 0 0 0 0
26 44 1 0 0 0 0
27 30 2 0 0 0 0
27 45 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(quinolin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
4.2 InChl
InChI=1S/C22H16F3N3O2S/c23-22(24,25)30-16-7-5-15(6-8-16)28-21(29)20-19(10-12-31-20)27-13-14-9-11-26-18-4-2-1-3-17(14)18/h1-12,27H,13H2,(H,28,29)
4.3 InChlKey
FGTCROZDHDSNIO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CC=N2)CNC3=C(SC=C3)C(=O)NC4=CC=C(C=C4)OC(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
