3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-5.1210 -3.2441 0.0104 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.0397 -2.6712 0.8436 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2215 -2.3630 1.9959 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5380 2.4036 0.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6554 2.3168 -1.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3139 -2.1685 -1.7111 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8516 1.0227 0.1410 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3210 -0.6856 0.7698 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2078 -2.9614 -0.6334 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1665 0.9192 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4802 1.3738 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5839 -0.9020 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3114 -0.3568 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8403 1.4888 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2204 2.0659 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2941 1.6498 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0368 2.2981 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3531 0.7955 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7115 -0.1713 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 2.6441 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7035 1.1416 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5667 1.1046 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7395 -2.2667 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4602 1.3802 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3420 0.2228 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2897 -0.7716 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5077 1.5058 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4033 0.4538 1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2154 -2.0018 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2834 -4.2232 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4563 -0.9713 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1263 0.3750 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2040 2.6476 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5436 2.7876 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0379 0.0775 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7109 -0.5788 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7858 3.3643 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3238 0.6926 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4448 1.6739 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5456 0.1106 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6238 2.3968 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2377 0.5021 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9066 -2.7765 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7729 -4.9795 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3360 -4.4931 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8080 -4.1502 -2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 24 1 0 0 0 0
5 14 2 0 0 0 0
6 29 2 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 32 1 0 0 0 0
8 26 2 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 43 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 19 2 0 0 0 0
12 23 1 0 0 0 0
13 31 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 22 2 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
26 29 1 0 0 0 0
27 28 2 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
30 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide
4.2 InChl
InChI=1S/C21H16F3N3O3/c1-25-20(29)18-12-17(9-10-26-18)30-16-7-5-15(6-8-16)27-19(28)13-3-2-4-14(11-13)21(22,23)24/h2-12H,1H3,(H,25,29)(H,27,28)
4.3 InChlKey
WACDHHMEVMSODJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)C(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
