3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
6.9222 3.2827 1.3617 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8160 -1.9421 0.5075 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0635 -4.3681 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7583 -4.2864 1.4038 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7590 0.7517 -2.6035 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2379 2.3406 0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6470 -0.8136 -0.9199 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5359 -2.1660 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 -1.5057 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5606 -1.6904 -1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4568 -1.4640 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4763 -3.6990 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1219 0.3289 -1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1219 1.1062 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8670 -1.0830 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3361 0.5200 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8537 2.4277 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9274 -1.1710 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8832 -0.1175 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0191 -0.2923 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0357 0.6895 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9600 0.7637 1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2821 1.2552 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7996 3.1629 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0138 2.5767 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0950 -0.3666 -1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1275 1.5682 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1878 1.4801 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1717 0.5147 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2875 2.1969 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0101 -0.8518 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7698 -2.1761 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 -2.4079 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6759 -1.1588 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5421 -0.3772 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5711 -1.6838 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0282 -5.3369 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5661 -0.5046 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9103 2.8948 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8985 -1.9316 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0935 -0.0339 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9552 1.5065 2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2286 0.8000 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5910 4.1917 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1023 -1.1140 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1557 2.3292 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9613 0.3912 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0382 2.9609 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7838 1.2246 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9338 2.3895 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 12 1 0 0 0 0
3 37 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 28 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 23 1 0 0 0 0
16 38 1 0 0 0 0
17 24 2 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 26 1 0 0 0 0
21 22 1 0 0 0 0
21 27 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
26 29 2 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-fluorobenzoyl)-3-[(6-methoxynaphthalen-2-yl)oxymethyl]azetidine-3-carboxylic acid
4.2 InChl
InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28)
4.3 InChlKey
LWJGMYMNSNVCEM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C=C(C=C2)OCC3(CN(C3)C(=O)C4=CC=C(C=C4)F)C(=O)O
4.5 lsomeric SMILES
-
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
