3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
4.4258 0.8993 0.0185 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2385 -0.6594 -0.1798 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5550 -0.0530 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8453 0.2011 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4708 0.1989 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4465 0.9821 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9973 -1.4706 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2719 0.7095 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8108 -1.6533 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7575 0.3698 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3937 -0.8849 -1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6557 -0.3080 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4587 -1.0872 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 1.0060 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6279 -0.5525 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1907 1.5407 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9939 0.7615 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7223 0.8367 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3596 -0.7144 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8374 -0.7178 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0468 0.8340 -1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8148 2.0023 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1014 0.9318 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6756 -1.6513 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7649 -2.2199 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5796 0.8855 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4937 1.4501 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4150 -2.6651 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 -1.5834 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4491 0.7340 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8176 -0.7260 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1326 0.7325 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5674 -1.9623 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 -0.5009 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1840 -2.1116 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 1.6213 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2531 -1.1591 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4780 2.5625 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9047 1.1776 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 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 11 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 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 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-benzyl-2-methyl-2,7-diazaspiro[3.5]nonane
4.2 InChl
InChI=1S/C15H22N2/c1-16-12-15(13-16)7-9-17(10-8-15)11-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3
4.3 InChlKey
XHWYWBQBHTXVCE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CC2(C1)CCN(CC2)CC3=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
