3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-3.5484 -3.5223 0.2903 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6933 4.5411 -0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2713 1.6400 1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2762 -0.8953 -1.3219 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2494 -0.2964 0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7533 0.8675 0.2167 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3126 2.1973 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4454 0.5191 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4997 -0.2516 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3123 -0.8177 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6143 -1.3294 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4961 1.5473 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9563 2.7035 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2822 2.2749 1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0569 -1.5163 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8768 -0.3911 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1261 -2.6099 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1862 3.3089 0.0456 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5524 2.9799 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1780 2.2444 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1227 1.6286 -0.1218 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3615 -1.6707 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5015 -2.7645 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3950 -2.0583 1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 -1.6507 -0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4608 1.2860 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6133 -2.7362 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9253 -2.3286 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3785 -2.8713 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0373 -0.0282 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4996 2.8920 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3159 1.7450 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1950 3.7690 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2684 2.5951 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8864 2.1958 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8261 1.8617 2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5351 3.3212 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2252 1.7513 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5778 0.4307 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4694 -3.4730 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2947 3.4305 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2475 3.7871 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 3.0020 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0015 2.0491 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4211 0.8224 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4263 -1.8141 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9019 -3.7498 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1893 -1.9617 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3689 -1.2323 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2124 2.0529 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3393 1.2562 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9668 -3.1586 2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5220 -2.4327 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1479 4.7365 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9106 2.3373 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6359 -1.7483 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 18 1 0 0 0 0
2 54 1 0 0 0 0
3 21 1 0 0 0 0
3 55 1 0 0 0 0
4 30 1 0 0 0 0
4 56 1 0 0 0 0
5 30 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 31 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
11 17 2 0 0 0 0
12 20 2 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 24 2 0 0 0 0
15 25 1 0 0 0 0
16 22 1 0 0 0 0
16 39 1 0 0 0 0
17 23 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
21 26 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 28 2 0 0 0 0
25 49 1 0 0 0 0
26 30 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
4.2 InChl
InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1
4.3 InChlKey
FJLGEFLZQAZZCD-MCBHFWOFSA-N
4.4 Canonical SMILES
CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F
4.5 lsomeric SMILES
CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C3=CC=C(C=C3)F
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
