3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
5.4902 0.4009 -2.6644 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.8986 1.1274 -0.9138 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0849 -2.5178 2.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8833 -2.5688 -1.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5166 5.4752 0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2894 -0.9513 0.6024 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3459 -0.9485 1.3362 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1022 -0.1798 0.2014 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7982 -1.8576 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6916 -1.6506 1.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2130 1.3469 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0599 -1.0317 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5008 -1.1285 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 -1.8775 0.1764 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6125 1.9303 1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9153 2.1510 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8900 -0.2569 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3372 -2.1798 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4967 -1.0725 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7146 3.3176 1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0173 3.5383 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4170 4.1216 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1155 -0.4364 -1.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5626 -2.3592 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4284 -0.8377 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7144 -0.5642 -1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9518 -1.4877 -1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5778 -0.0948 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8637 0.1786 -1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7954 0.4134 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0545 -0.3371 2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7764 -0.5095 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0038 -2.5883 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5174 -2.4255 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3332 -0.4826 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8316 -0.2736 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4767 -2.6447 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 1.3232 2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6029 1.7082 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2651 0.5666 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0768 -2.8859 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0284 3.7597 2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 4.1594 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6165 -3.1619 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2139 -3.1782 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2686 -1.2271 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9988 -0.7182 -2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9058 -1.6274 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3032 0.0886 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0320 0.5776 -2.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 5.7046 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 30 1 0 0 0 0
3 10 2 0 0 0 0
4 14 1 0 0 0 0
4 44 1 0 0 0 0
5 22 1 0 0 0 0
5 51 1 0 0 0 0
6 8 1 0 0 0 0
6 10 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
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 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 1 0 0 0 0
15 38 1 0 0 0 0
16 21 2 0 0 0 0
16 39 1 0 0 0 0
17 23 1 0 0 0 0
17 40 1 0 0 0 0
18 24 2 0 0 0 0
18 41 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
23 27 2 0 0 0 0
24 27 1 0 0 0 0
24 45 1 0 0 0 0
25 28 1 0 0 0 0
25 46 1 0 0 0 0
26 29 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S)-1-(3-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
4.2 InChl
InChI=1S/C24H21F2NO3/c25-17-8-4-15(5-9-17)22(29)13-12-21-23(16-6-10-20(28)11-7-16)27(24(21)30)19-3-1-2-18(26)14-19/h1-11,14,21-23,28-29H,12-13H2/t21-,22+,23-/m1/s1
4.3 InChlKey
QAWZOIHXNLVZMK-XPWALMASSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)F)N2C(C(C2=O)CCC(C3=CC=C(C=C3)F)O)C4=CC=C(C=C4)O
4.5 lsomeric SMILES
C1=CC(=CC(=C1)F)N2[C@@H]([C@H](C2=O)CC[C@@H](C3=CC=C(C=C3)F)O)C4=CC=C(C=C4)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
