3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 0 0 0 0 0 0999 V2000
3.0130 4.7978 -0.7621 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8968 0.2812 0.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2130 0.7841 2.7736 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7744 2.4187 2.3383 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5523 1.2820 -3.3776 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8152 -1.1852 -0.1706 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4748 -0.4148 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2166 -0.6995 2.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1557 -0.9443 -1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5500 -1.8068 -2.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8544 0.7977 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5109 0.5796 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1771 0.0255 -1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1619 1.8258 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7289 -0.4480 2.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9666 -2.1278 2.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2625 -3.2971 -2.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0254 -1.6172 -2.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5012 1.5364 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2060 1.3645 2.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5147 0.2180 -2.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2141 3.1190 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4643 2.5404 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7490 4.1230 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0883 3.8336 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8384 -0.3666 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1228 -1.7385 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 1.4626 3.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1615 -1.9290 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3486 -2.8232 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4259 -3.2043 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6129 -4.0986 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6515 -4.2890 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8883 -0.0393 2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9844 -1.5526 -3.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1828 -1.1202 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9229 0.5812 1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2375 -0.6044 2.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3356 -2.8810 1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4713 -2.2878 3.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8954 -2.3043 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8517 -3.6817 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5042 -3.8971 -3.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2037 -3.4527 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2330 -0.5666 -3.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2697 -2.2133 -3.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7007 -1.9214 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0093 -0.6604 -3.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2535 3.3631 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5097 2.3418 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4567 5.1300 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7763 0.1987 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4345 -0.4357 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 0.8826 4.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6715 1.5302 4.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5616 2.4584 3.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7702 -1.0914 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5345 -2.6864 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2342 -3.3527 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 -4.9429 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8570 -5.2819 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 20 1 0 0 0 0
3 28 1 0 0 0 0
4 20 2 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
14 19 2 0 0 0 0
14 22 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 23 1 0 0 0 0
21 48 1 0 0 0 0
22 24 2 0 0 0 0
22 49 1 0 0 0 0
23 25 2 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 31 1 0 0 0 0
29 57 1 0 0 0 0
30 32 2 0 0 0 0
30 58 1 0 0 0 0
31 33 2 0 0 0 0
31 59 1 0 0 0 0
32 33 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-(4-fluoro-2-phenylmethoxyphenyl)-5-formyl-2,6-di(propan-2-yl)pyridine-3-carboxylate
4.2 InChl
InChI=1S/C27H28FNO4/c1-16(2)25-21(14-30)23(24(27(31)32-5)26(29-25)17(3)4)20-12-11-19(28)13-22(20)33-15-18-9-7-6-8-10-18/h6-14,16-17H,15H2,1-5H3
4.3 InChlKey
SMEBJNVEDZKFJN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=C(C(=N1)C(C)C)C=O)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
