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
3.9999 3.1868 -0.1873 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7600 -1.9022 0.1784 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1379 0.1157 0.4701 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3556 -1.8831 -0.5403 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9723 0.8717 -0.5637 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5632 -0.4719 -1.0149 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8243 0.7814 0.9013 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2190 -1.4287 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3926 -0.5963 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0250 -0.5095 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3129 0.8727 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5143 -0.2423 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3307 1.2175 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7172 -0.8030 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0996 -0.3231 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1437 -1.2364 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3558 1.0417 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6733 1.4991 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4612 -0.7789 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7260 0.5888 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8653 -0.6838 -2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3383 1.5907 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6224 -2.3291 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2024 -1.7523 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4587 -0.5229 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8887 -1.0528 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7111 -1.4919 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5952 0.2244 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9338 1.8521 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1304 0.8300 2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6120 -1.1547 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3918 1.2605 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5910 2.2159 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0941 0.5171 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9377 -2.3027 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5456 1.7617 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7535 0.9457 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 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 9 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dichlorobenzoate
4.2 InChl
InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14?
4.3 InChlKey
MNJNPLVXBISNSX-PBWFPOADSA-N
4.4 Canonical SMILES
CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl
4.5 lsomeric SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl
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
