3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-2.0596 4.5034 0.1857 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5758 -3.2836 0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 -0.3948 1.8260 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1769 0.1814 -2.1273 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5326 1.2331 -0.6394 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6452 -1.5855 -0.3038 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9464 -3.2384 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5355 -4.1112 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8569 -4.3280 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3220 -1.8151 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3641 -0.8334 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7685 0.4617 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0468 -0.3248 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1303 0.7435 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 -1.1748 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7672 1.5191 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8889 -1.5624 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3470 -1.9242 0.2429 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3994 -0.0442 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5844 2.0472 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2246 -1.0012 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7289 -1.2852 0.9761 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8512 1.2518 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9430 2.2992 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4072 2.2148 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1858 1.8174 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2427 -1.1606 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5504 3.2259 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7719 2.8285 1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1399 3.5327 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0104 0.2077 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4580 -3.4264 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7519 -4.8381 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5492 -3.7099 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9589 -5.2025 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7458 -4.1027 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4203 -1.0940 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 -1.6396 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6159 -1.8237 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1310 -0.8474 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9101 2.8954 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9577 -1.1200 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0178 0.0511 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9429 -2.2974 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2908 3.3077 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9130 1.4392 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 1.9868 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 1.2773 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8079 -1.9277 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3279 -1.3217 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8375 3.7742 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2317 3.0669 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3477 -3.3896 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2229 0.5159 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0410 1.0752 -2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 18 1 0 0 0 0
2 53 1 0 0 0 0
3 22 1 0 0 0 0
3 54 1 0 0 0 0
4 31 1 0 0 0 0
4 55 1 0 0 0 0
5 31 2 0 0 0 0
6 10 2 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
14 20 2 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 25 2 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 27 1 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 45 1 0 0 0 0
25 28 1 0 0 0 0
25 47 1 0 0 0 0
26 29 2 0 0 0 0
26 48 1 0 0 0 0
27 31 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
4.2 InChl
InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1
4.3 InChlKey
VGYFMXBACGZSIL-MCBHFWOFSA-N
4.4 Canonical SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2C=CC(CC(CC(=O)O)O)O)C4=CC=C(C=C4)F
4.5 lsomeric SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)O)O)O)C4=CC=C(C=C4)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
