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
-7.0846 -1.4757 1.9034 F 0 0 0 0 0 0 0 0 0 0 0 0
7.9957 0.9111 0.9707 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0406 -2.3232 -2.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8880 -2.6239 0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4680 5.6215 -0.2991 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2134 -0.8071 -0.6152 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2925 -0.7954 -1.3532 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0254 -0.0622 -0.2200 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8234 -1.7590 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6340 -1.4853 -1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1445 1.4692 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1102 -0.9851 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4286 -0.9732 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2764 -1.8877 -0.2472 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8211 2.2244 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5786 2.1334 -1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3081 -1.9903 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8097 -0.1295 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5452 -1.1354 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9294 3.6149 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6869 3.5240 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3623 4.2647 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5379 -2.1594 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0395 -0.2985 1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4664 -0.8907 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7619 -0.7053 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9036 -1.3133 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6375 -0.1961 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9332 -0.0107 1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8709 0.2438 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0047 -0.1621 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6891 -0.4249 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0072 -2.4575 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5278 -2.3600 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3988 -0.4020 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9055 -0.2572 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4756 -2.6257 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4820 1.7316 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8393 1.5755 -2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0666 -2.6756 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1640 0.6641 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6735 4.1804 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0254 4.0245 -2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5982 -3.2572 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2110 -2.9499 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3239 0.3581 2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2919 -1.2279 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0413 -0.8754 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3677 0.0029 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1139 0.3354 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2040 5.9701 0.5697 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-[(3S)-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-XPWALMASSA-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
