3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
1.4882 -1.3650 1.8432 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4221 -4.7810 -0.9130 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1066 -4.3724 1.1936 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1006 -4.2026 0.3426 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7825 3.3005 0.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2166 2.6664 -1.1968 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5770 3.4302 0.9663 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9698 0.8606 0.2945 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0479 -1.2246 0.1491 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7049 -0.4209 -0.7036 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8519 1.6566 -1.1288 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1586 2.4584 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8562 2.2942 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0979 0.1870 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2386 3.1271 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5962 3.0687 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5598 1.9716 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7720 -0.7868 -1.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6456 -0.1671 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3456 3.7563 1.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9967 -2.1317 -1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8701 -1.5120 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5458 -2.4943 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2567 0.2693 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2560 0.8336 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5262 0.2341 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4765 -0.8476 1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7358 -0.8857 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7861 -3.9320 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7357 -1.4558 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7759 0.4652 -1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4197 1.7047 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9778 1.8472 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0210 3.3027 -1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8325 3.9532 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3427 -0.5197 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9047 0.5732 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4269 4.8479 1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7090 3.5019 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6343 3.4270 2.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2855 0.4042 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7370 -2.8823 -2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2971 -1.7851 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1444 1.6987 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9221 -2.3297 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0467 1.2438 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5561 -1.9927 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 29 1 0 0 0 0
5 16 2 0 0 0 0
6 17 2 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 17 1 0 0 0 0
8 24 1 0 0 0 0
8 41 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 47 1 0 0 0 0
10 31 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 29 1 0 0 0 0
24 25 1 0 0 0 0
24 27 2 0 0 0 0
25 26 2 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 31 1 0 0 0 0
27 30 1 0 0 0 0
28 30 2 0 0 0 0
30 45 1 0 0 0 0
31 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(6-fluoro-1H-indazol-5-yl)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide
4.2 InChl
InChI=1S/C21H16F4N4O2/c1-10-19(20(31)28-17-6-12-9-26-29-16(12)8-15(17)22)14(7-18(30)27-10)11-2-4-13(5-3-11)21(23,24)25/h2-6,8-9,14H,7H2,1H3,(H,26,29)(H,27,30)(H,28,31)
4.3 InChlKey
OLIIUAHHAZEXEX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(CC(=O)N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=C(C=C4C(=C3)C=NN4)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
