3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
7.0644 1.7966 -1.6580 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0199 -0.6674 -2.0365 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3541 -2.1199 2.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6979 -3.0749 1.8858 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8516 3.8324 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6754 -0.7582 0.4718 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1055 -1.9598 1.0700 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3122 -0.8931 -0.0240 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5709 -1.6852 1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8344 -3.3929 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4566 0.3828 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4749 -3.4673 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7735 -0.1188 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1772 0.8054 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3145 1.1195 1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0495 -0.4007 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6093 0.8103 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6628 -2.9787 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9529 1.9646 -1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4612 2.2787 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0948 2.7013 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1612 0.2466 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7209 1.4577 -1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8195 -2.3645 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9968 1.1758 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1298 -2.7691 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5903 -1.3867 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2107 -2.1958 -2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6711 -0.8133 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5007 4.1716 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9813 -1.2178 -1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7345 4.9521 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9681 4.5689 1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4364 -1.6509 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3523 -1.3489 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6462 -3.7638 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7913 -4.0471 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3869 -2.8722 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6690 -4.5067 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0757 0.2393 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8078 0.8121 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2282 -1.1178 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6380 1.0496 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4451 2.2882 -2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5222 2.8379 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1552 0.0270 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5942 2.1792 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5565 -3.5391 -1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3592 -1.0549 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4549 -2.5126 -3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2700 -0.0503 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7738 3.2768 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8282 4.7935 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6113 5.8888 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1467 3.6444 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8252 5.1830 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 31 1 0 0 0 0
3 9 2 0 0 0 0
4 18 2 0 0 0 0
5 21 1 0 0 0 0
5 30 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 34 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 18 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
14 40 1 0 0 0 0
15 20 2 0 0 0 0
15 41 1 0 0 0 0
16 22 1 0 0 0 0
16 42 1 0 0 0 0
17 23 2 0 0 0 0
17 43 1 0 0 0 0
18 24 1 0 0 0 0
19 21 2 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
22 25 2 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 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 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 31 2 0 0 0 0
28 50 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
32 33 2 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 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-prop-2-enoxyphenyl)azetidin-2-one
4.2 InChl
InChI=1S/C27H23F2NO3/c1-2-17-33-23-13-5-19(6-14-23)26-24(15-16-25(31)18-3-7-20(28)8-4-18)27(32)30(26)22-11-9-21(29)10-12-22/h2-14,24,26H,1,15-17H2/t24-,26-/m1/s1
4.3 InChlKey
CRAXEGWIEKMGLK-AOYPEHQESA-N
4.4 Canonical SMILES
C=CCOC1=CC=C(C=C1)C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(=O)C4=CC=C(C=C4)F
4.5 lsomeric SMILES
C=CCOC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CCC(=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
