3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-0.4884 -0.0589 0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 -2.3639 0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1619 -2.3703 -0.5949 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3047 0.9230 -0.8319 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1634 -0.5366 -0.6708 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9241 1.4350 0.4982 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7631 -0.8297 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6042 0.4798 1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6513 -0.8325 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3874 1.3419 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8752 -0.0929 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6539 1.3206 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1180 -1.2763 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5915 -1.0837 -0.3920 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3047 -0.4076 0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6325 0.1843 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7770 -0.5922 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6823 1.4935 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0036 -0.0452 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9088 2.0405 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0696 1.2711 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6619 -1.1022 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2265 2.4762 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2718 -1.6666 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8280 -1.0762 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5935 0.8577 1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0285 0.3411 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5375 -1.9171 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2507 -0.5625 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9398 1.9968 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0315 1.7265 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9917 -0.6252 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8931 0.9074 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7106 2.4107 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4337 1.0009 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6801 -0.5233 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6918 0.3953 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4650 -1.1198 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1105 -2.8625 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7365 -1.6183 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7834 2.0996 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9075 -0.6441 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9600 3.0651 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0246 1.6969 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 14 1 0 0 0 0
3 39 1 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 22 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
21 44 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] (2R)-2-hydroxy-3-phenylpropanoate
4.2 InChl
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1
4.3 InChlKey
FNRXUEYLFZLOEZ-VFSICIBPSA-N
4.4 Canonical SMILES
CN1C2CCC1CC(C2)OC(=O)C(CC3=CC=CC=C3)O
4.5 lsomeric SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CC3=CC=CC=C3)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
