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
-7.1295 1.3886 -1.9582 F 0 0 0 0 0 0 0 0 0 0 0 0
7.9476 -1.0470 -1.1019 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0108 2.4811 2.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5837 2.8475 0.9896 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5232 -5.5884 0.6141 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2214 0.8526 0.5208 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2894 0.8745 1.2291 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0445 0.0746 0.1572 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8267 1.8025 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6217 1.5917 1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1735 -1.4513 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1037 1.0016 0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4451 0.9867 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2690 1.8656 0.0005 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8727 -2.2812 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5938 -2.0353 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3115 2.0343 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8490 0.0773 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5267 1.0825 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9899 -3.6666 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7110 -3.4207 1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 -4.2365 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5510 2.1693 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0884 0.2123 -1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4614 0.8960 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7200 0.5665 -1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9394 1.2584 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6225 0.1731 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8811 -0.1566 -1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8324 -0.3534 -0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0165 0.2955 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7211 0.3699 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0120 2.5500 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5323 2.3468 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 0.5018 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8974 0.2053 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 2.4117 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5446 -1.8513 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8370 -1.4181 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0525 2.7696 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2142 -0.7429 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7516 -4.2910 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0388 -3.8587 2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8883 3.5262 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2138 2.9840 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3905 -0.4949 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3158 1.2812 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9837 0.7129 -2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3620 0.0168 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0445 -0.5669 -2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 -5.9949 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 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
23 45 1 0 0 0 0
24 27 1 0 0 0 0
24 46 1 0 0 0 0
25 28 1 0 0 0 0
25 47 1 0 0 0 0
26 29 2 0 0 0 0
26 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-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
4.2 InChl
InChI=1S/C24H21F2NO3/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/h1-12,21-23,28-29H,13-14H2/t21-,22-,23-/m1/s1
4.3 InChlKey
OLNTVTPDXPETLC-DNVJHFABSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@H](C4=CC=C(C=C4)F)O)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
