3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-0.0118 5.4747 -0.0627 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7279 -1.4101 0.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2154 1.4151 -1.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7334 -2.4279 0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6017 -2.4626 -0.2339 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3919 -3.2522 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4152 -3.8458 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7277 -4.6144 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3174 -2.1153 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8612 -0.8195 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7602 0.1886 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5563 -0.5330 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1006 -0.1274 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4833 -1.4845 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 -0.2179 -0.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4776 0.9929 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5344 -0.5050 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9654 1.1542 0.3697 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2967 1.5715 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7037 -0.1064 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0474 0.8677 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8151 -1.7979 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0699 -1.3976 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3321 2.3299 -1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8257 2.1131 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3726 0.5258 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7564 -0.8087 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8889 3.6523 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3824 3.4354 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4140 4.2050 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0736 -3.2362 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4209 -4.1771 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2918 -3.4664 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5933 -4.7737 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4871 -5.4632 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7832 -0.3352 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0561 -0.0446 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3097 0.8684 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9375 1.8908 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2952 -0.7122 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3509 2.0111 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7223 -0.0796 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7647 -0.1612 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7915 1.9229 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1411 -2.8361 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 1.9130 -2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7950 1.5258 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1016 1.2971 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7884 -1.0846 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1133 0.5893 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9133 4.2518 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0121 3.8658 2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 50 1 0 0 0 0
4 23 2 0 0 0 0
5 9 2 0 0 0 0
5 14 1 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
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
12 17 2 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 21 2 0 0 0 0
14 22 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 26 1 0 0 0 0
21 44 1 0 0 0 0
22 27 1 0 0 0 0
22 45 1 0 0 0 0
24 28 1 0 0 0 0
24 46 1 0 0 0 0
25 29 2 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 49 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
(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
4.2 InChl
InChI=1S/C25H22FNO3/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-19-13-18(28)14-23(29)30-19/h1-4,7-12,16,18-19,28H,5-6,13-14H2/b12-11+/t18-,19-/m1/s1
4.3 InChlKey
XJVKVAFYQRWVAJ-MCBHFWOFSA-N
4.4 Canonical SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2C=CC4CC(CC(=O)O4)O)C5=CC=C(C=C5)F
4.5 lsomeric SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@@H]4C[C@H](CC(=O)O4)O)C5=CC=C(C=C5)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
