3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
5.0470 0.2236 2.0924 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9849 1.6374 -2.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7160 -0.6986 -1.9390 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3250 0.3881 0.4595 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1848 -0.1500 -0.7223 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6960 -1.2489 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4879 1.2350 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8788 -0.9197 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6817 1.4321 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7907 -1.8965 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1608 -2.6525 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4012 2.7523 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 2.2779 -1.5824 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4883 -0.0539 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6377 -3.3215 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1386 -1.9649 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9593 -1.5101 2.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5670 3.2145 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7501 2.6416 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2203 3.0520 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6944 -0.3338 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 0.3196 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0733 -4.7286 -1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8964 -0.2404 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6867 0.4127 2.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8926 0.1327 1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3326 -0.4770 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2116 0.5861 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3817 -2.9101 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9348 -2.6490 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4359 -3.2573 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8346 3.5363 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4446 2.9607 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 -3.3744 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3279 -2.7400 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0161 -2.2151 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7659 -2.7424 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6963 -1.0241 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5396 -2.2747 3.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9887 -1.4299 3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4879 -0.5595 2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2262 2.5597 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0038 4.2192 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5999 3.2617 1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4414 1.9672 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6339 2.2839 -1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2342 3.6237 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 2.5094 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7663 3.3807 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5427 3.9531 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5600 0.5437 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0211 -4.7127 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4243 -5.1996 -2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3917 -5.3528 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 2.3248 -3.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8434 -0.4548 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6843 0.7037 3.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6372 -0.8514 -2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 13 1 0 0 0 0
2 55 1 0 0 0 0
3 21 1 0 0 0 0
3 58 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 27 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 32 1 0 0 0 0
13 20 1 0 0 0 0
13 33 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 26 2 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
25 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-fluoro-2-[(4S)-3-[(1R)-1-hydroxyethyl]-2,6-di(propan-2-yl)-5-propyl-1,4-dihydropyridin-4-yl]phenol
4.2 InChl
InChI=1S/C22H32FNO2/c1-7-8-17-20(16-10-9-15(23)11-18(16)26)19(14(6)25)22(13(4)5)24-21(17)12(2)3/h9-14,20,24-26H,7-8H2,1-6H3/t14-,20+/m1/s1
4.3 InChlKey
OINVVPOIGFSNHM-VLIAUNLRSA-N
4.4 Canonical SMILES
CCCC1=C(NC(=C(C1C2=C(C=C(C=C2)F)O)C(C)O)C(C)C)C(C)C
4.5 lsomeric SMILES
CCCC1=C(NC(=C([C@H]1C2=C(C=C(C=C2)F)O)[C@@H](C)O)C(C)C)C(C)C
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
