3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
6.2065 1.0090 0.1492 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0501 0.1466 -0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6418 -2.0741 -0.0802 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8328 1.0256 0.4883 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4648 -0.2588 1.1136 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5967 0.7685 -0.9450 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0674 -1.3220 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1554 -0.6394 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9243 -0.3108 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0697 0.8223 -1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3253 -0.2090 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2104 1.4192 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9294 -0.8877 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3251 -0.3860 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3851 -1.2862 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5766 0.9854 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6963 -0.8153 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8878 1.4565 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9477 0.5561 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8302 -0.3518 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0694 1.5134 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0740 -1.5997 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4696 -2.2385 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6059 -1.1920 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2042 -0.5911 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5304 0.5010 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5830 -1.2397 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8218 0.6569 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7018 1.8310 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4319 -1.1786 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4383 2.3699 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3378 1.5868 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9574 0.6850 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2106 -2.3583 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7821 1.7215 -0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5220 -1.5158 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0846 2.5240 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-fluorobenzoate
4.2 InChl
InChI=1S/C15H18FNO2/c1-17-12-6-7-13(17)9-14(8-12)19-15(18)10-2-4-11(16)5-3-10/h2-5,12-14H,6-9H2,1H3/t12-,13+,14?
4.3 InChlKey
YXDFSLSXLYAAPF-PBWFPOADSA-N
4.4 Canonical SMILES
CN1C2CCC1CC(C2)OC(=O)C3=CC=C(C=C3)F
4.5 lsomeric SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC=C(C=C3)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
