3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-2.4966 0.0449 -2.0937 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.6459 0.7278 -1.4775 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2618 -2.2500 -0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4677 0.5789 0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6929 -0.1906 0.5504 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8763 0.7855 -0.0706 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4065 2.1344 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8815 2.2583 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1453 -0.3866 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2254 1.0692 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8736 -1.1937 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4206 -0.9832 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7876 -0.3639 -1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 -1.4046 1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4071 -0.1661 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2925 -1.2067 1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 -0.5876 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 -0.3857 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3598 -0.0131 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9441 -0.2156 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0245 0.1327 1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0759 0.0395 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1208 0.3841 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4048 0.3314 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4563 0.2382 -1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1372 0.6223 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9551 0.6745 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7539 2.2437 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8404 2.9549 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5408 2.3099 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5754 3.1902 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4327 -0.4742 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4099 -1.3234 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1399 1.1695 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4917 1.0483 2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1285 1.4679 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1565 -1.8878 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0715 0.3181 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2765 -1.5407 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4803 0.0942 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5709 -0.0725 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9172 0.4446 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9503 0.2689 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2006 0.7835 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7970 1.4676 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0553 -0.3314 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 6 1 0 0 0 0
2 36 1 0 0 0 0
3 11 2 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
18 20 3 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 25 2 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
4.2 InChl
InChI=1S/C21H20FNO3/c1-26-18-9-6-15(7-10-18)4-5-16-8-11-19(20(22)13-16)21(25)23-12-2-3-17(24)14-23/h6-11,13,17,24H,2-3,12,14H2,1H3/t17-/m1/s1
4.3 InChlKey
QBCRLDPMQHPGIM-QGZVFWFLSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C#CC2=CC(=C(C=C2)C(=O)N3CCCC(C3)O)F
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C#CC2=CC(=C(C=C2)C(=O)N3CCC[C@H](C3)O)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
