3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-7.0990 1.7366 -1.8383 F 0 0 0 0 0 0 0 0 0 0 0 0
8.1852 -0.8842 -0.9523 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9056 2.3521 2.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2599 2.8623 0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 -5.6286 0.2872 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2049 0.8329 0.5590 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 0.7230 1.2503 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0689 0.0218 0.1416 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5643 1.4873 1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8877 1.6200 0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2695 -1.5008 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1405 0.7831 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4248 1.0592 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0161 -2.2822 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7101 -2.1305 1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3333 1.6383 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2380 2.1253 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8784 0.2266 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1993 -3.6646 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8931 -3.5129 1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6379 -4.2799 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4739 2.3532 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1142 0.4547 -1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6307 0.9641 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9121 1.5179 -1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6982 -0.4070 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7085 1.7396 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9102 -1.0373 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9204 1.1092 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0213 -0.2792 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0113 0.0823 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 0.3577 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6293 2.2054 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0975 2.3429 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3914 0.2314 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9293 0.0714 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6737 -1.8166 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9179 -1.5516 2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9391 2.8042 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2856 -0.6038 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9970 -4.2508 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2358 -3.9865 2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0955 3.1813 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4550 -0.1938 -2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8623 -1.0356 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6514 2.8211 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5941 -5.9985 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9899 -2.1183 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7858 1.6989 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 30 1 0 0 0 0
3 9 2 0 0 0 0
4 16 2 0 0 0 0
5 21 1 0 0 0 0
5 47 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 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 31 1 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 37 1 0 0 0 0
15 20 2 0 0 0 0
15 38 1 0 0 0 0
16 24 1 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
18 23 2 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
22 25 2 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)azetidin-2-one
4.2 InChl
InChI=1S/C24H19F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21,23,28H,13-14H2/t21-,23-/m1/s1
4.3 InChlKey
UEPZDXMEEKCJSP-FYYLOGMGSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(=O)C4=CC=C(C=C4)F)O
4.5 lsomeric SMILES
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CCC(=O)C4=CC=C(C=C4)F)O
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
