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 -0.0588 0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4340 -2.3637 0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1621 -2.3700 -0.5947 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3047 0.9229 -0.8320 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1634 -0.5367 -0.6709 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9242 1.4349 0.4981 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7630 -0.8299 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6043 0.4797 1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6512 -0.8325 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3875 1.3419 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8752 -0.0928 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6539 1.3204 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1181 -1.2762 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5916 -1.0834 -0.3918 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3047 -0.4073 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6325 0.1847 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7768 -0.5923 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6822 1.4938 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0035 -0.0456 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9089 2.0404 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0695 1.2706 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6617 -1.1023 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2267 2.4761 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2717 -1.6668 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8280 -1.0764 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5937 0.8574 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0286 0.3410 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5373 -1.9171 -0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2505 -0.5625 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9399 1.9968 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0318 1.7265 1.5385 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
-5.8930 0.9073 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7107 2.4104 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4338 1.0007 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6802 -0.5230 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6917 0.3956 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4650 -1.1195 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1107 -2.8622 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7360 -1.6184 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7835 2.1001 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9071 -0.6449 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9603 3.0650 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0246 1.6963 -0.6700 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
(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-LGGPCSOHSA-N
4.4 Canonical SMILES
CN1C2CCC1CC(C2)OC(=O)[C@@H](CC3=CC=CC=C3)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
