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
-7.0867 -1.4715 1.9003 F 0 0 0 0 0 0 0 0 0 0 0 0
7.9953 0.9147 0.9697 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0398 -2.3254 -2.4088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8896 -2.6236 0.9151 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4719 5.6201 -0.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2126 -0.8086 -0.6138 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2919 -0.7967 -1.3522 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0246 -0.0634 -0.2191 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8244 -1.7600 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6333 -1.4871 -1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1442 1.4681 -0.2410 C 1 0 0 0 0 0 0 0 0 0 0 0
2.1111 -0.9856 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4276 -0.9749 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2775 -1.8878 -0.2466 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8208 2.2245 0.8945 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.5796 2.1313 -1.3974 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.3069 -1.9922 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8098 -0.1288 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5462 -1.1351 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9306 3.6150 0.8741 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.6890 3.5217 -1.4177 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.3646 4.2636 -0.2820 C 1 0 0 0 0 0 0 0 0 0 0 0
-5.5378 -2.1593 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0406 -0.2961 1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4671 -0.8898 -0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7630 -0.7045 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9046 -1.3113 1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6379 -0.1943 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9337 -0.0090 1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8713 0.2461 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0050 -0.1637 -2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6881 -0.4255 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0081 -2.4586 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5291 -2.3607 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3993 -0.4027 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9063 -0.2575 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4768 -2.6260 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4810 1.7327 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8405 1.5725 -2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0648 -2.6789 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1644 0.6654 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6749 4.1814 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0286 4.0213 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 -3.2568 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2110 -2.9500 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3260 0.3623 2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2926 -1.2272 -1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0426 -0.8749 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3677 0.0051 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1141 0.3376 2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 5.9695 0.5673 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
M ISO 6 11 13 15 13 16 13 20 13 21 13 22 13
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-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)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/i3+1,4+1,11+1,12+1,16+1,20+1
4.3 InChlKey
OLNTVTPDXPETLC-OGKRFXRMSA-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](CC[C@@H]2[C@H](N(C2=O)C3=CC=C(C=C3)F)[13C]4=[13CH][13CH]=[13C]([13CH]=[13CH]4)O)O)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
