3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
2.8815 -1.1972 0.9703 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1858 1.3136 0.0761 N 0 0 2 0 0 0 0 0 0 0 0 0
2.1799 -0.1850 0.1561 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9540 -0.8644 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0953 1.0480 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8465 0.2292 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6884 -2.1917 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3781 2.2189 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6377 -2.5003 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0347 2.5122 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1122 1.6282 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1587 0.6090 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9355 0.7855 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3514 -0.5117 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9051 -0.1588 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3209 -1.4560 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0979 -1.2796 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 -1.0628 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3297 -0.2866 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0091 0.8084 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4156 1.3685 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2179 -0.6650 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0254 0.5394 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5677 -1.1861 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2196 -2.9703 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7264 -2.0728 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0133 3.1111 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2206 2.0029 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6513 -2.8818 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3960 -3.2306 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2037 2.9037 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5390 3.3032 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0465 1.7386 1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4713 2.6017 0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7940 1.6529 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7704 -0.6551 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5098 -0.0217 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4743 -2.3263 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8534 -2.0144 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 9 1 0 0 0 0
1 24 1 0 0 0 0
2 6 1 0 0 0 0
2 10 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
4 7 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
5 21 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 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 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
9-benzyl-1,9-diazaspiro[4.5]decane
4.2 InChl
InChI=1S/C15H22N2/c1-2-6-14(7-3-1)12-17-11-5-9-15(13-17)8-4-10-16-15/h1-3,6-7,16H,4-5,8-13H2
4.3 InChlKey
OOKMXRYWLZPJSM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2(CCCN(C2)CC3=CC=CC=C3)NC1
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
