3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 0 0 0 0 0 0999 V2000
5.6928 1.0386 0.2525 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2138 1.2784 -1.2875 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3856 0.3854 3.4345 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9151 -1.8761 -2.5138 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1901 2.0420 1.9433 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6664 -3.4686 -1.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1858 -1.7762 0.6001 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7570 -0.7610 1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2764 -2.3049 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7795 -0.1930 2.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7736 -3.4241 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4384 -0.8222 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4685 -0.2524 1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0346 -1.8684 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7988 -0.3277 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9721 0.4283 1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2824 -1.2296 3.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 -4.6422 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9107 -2.9828 -2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1429 0.7035 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0908 0.8472 2.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9512 -2.4980 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7701 -0.8970 1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4582 1.1651 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0855 -0.4356 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4295 0.5955 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9899 2.6772 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4413 2.9854 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7902 1.3725 4.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7736 -2.4043 -3.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0881 4.0497 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1246 2.2072 -2.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4185 4.3361 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4552 2.4936 -2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1019 3.5582 -2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3610 0.6219 2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9848 -3.7993 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5205 -0.3239 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6313 1.2023 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6735 0.8911 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 -0.7709 4.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4468 -1.6453 3.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7972 -2.0621 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4035 -4.9967 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5204 -5.4678 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0699 -4.3985 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5901 -2.1453 -2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2118 -3.8047 -2.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7941 -2.6598 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5200 -1.7015 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7440 1.9617 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8419 -0.8787 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6412 3.2240 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2174 2.9934 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1442 0.8551 5.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0600 2.0055 4.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6080 1.9755 3.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6337 -1.8092 -4.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5079 -3.4434 -3.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8190 -2.3288 -3.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5661 4.6637 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6426 1.3794 -2.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9222 5.1647 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9870 1.8891 -3.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1376 3.7812 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 20 1 0 0 0 0
2 27 1 0 0 0 0
3 21 1 0 0 0 0
3 29 1 0 0 0 0
4 22 1 0 0 0 0
4 30 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 36 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 37 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
15 20 2 0 0 0 0
15 23 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 24 1 0 0 0 0
23 25 2 0 0 0 0
23 50 1 0 0 0 0
24 26 2 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 33 1 0 0 0 0
31 61 1 0 0 0 0
32 34 2 0 0 0 0
32 62 1 0 0 0 0
33 35 2 0 0 0 0
33 63 1 0 0 0 0
34 35 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dimethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)pyridine-3,5-dicarboxylate
4.2 InChl
InChI=1S/C28H30FNO5/c1-16(2)25-23(27(31)33-5)22(24(28(32)34-6)26(30-25)17(3)4)20-13-12-19(29)14-21(20)35-15-18-10-8-7-9-11-18/h7-14,16-17H,15H2,1-6H3
4.3 InChlKey
MNIMLUKNWAEZGD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=C(C(=N1)C(C)C)C(=O)OC)C2=C(C=C(C=C2)F)OCC3=CC=CC=C3)C(=O)OC
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
