3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-0.6930 0.3472 -0.3023 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.2350 -2.0483 -0.0440 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9062 0.9523 -0.8839 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0667 -0.0344 1.0728 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5740 1.7023 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1377 0.9687 1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 -0.1240 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5524 -1.4994 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3221 -1.2243 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4269 1.2912 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7504 0.5930 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2973 0.3508 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4334 0.1871 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5272 -0.2975 1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6632 -0.4612 -1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 -0.7035 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6678 1.6480 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2407 0.0230 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6641 1.7485 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2049 2.7348 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7161 1.6902 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9896 0.4903 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2953 -0.5927 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6981 0.3736 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6672 -2.1314 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1793 -1.6498 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9493 -0.8279 0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9784 -1.8753 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3289 2.0623 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4511 1.8488 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5964 -2.9709 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8003 0.6857 1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0179 0.3672 -2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9566 -0.4796 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1949 -0.7777 -2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1683 -1.2069 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 31 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-benzyl-3,9-diazabicyclo[4.2.1]nonane
4.2 InChl
InChI=1S/C14H20N2/c1-2-4-12(5-3-1)11-16-13-6-7-14(16)10-15-9-8-13/h1-5,13-15H,6-11H2
4.3 InChlKey
WJNTXJZFBOWQPF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2CNCCC1N2CC3=CC=CC=C3
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
