3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
-0.0001 0.7809 -0.3441 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2809 0.0839 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2808 0.0838 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2278 -1.4200 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2275 -1.4201 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 -2.1246 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7373 0.2239 1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4138 0.6816 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4140 0.6812 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7373 0.2239 1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 2.2056 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1257 -1.9375 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2344 -1.5310 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2343 -1.5311 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1254 -1.9378 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 -3.1701 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 -2.1376 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 -0.2278 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7026 -0.2747 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8808 1.2702 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3238 0.0722 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1204 0.7162 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6964 1.6936 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6967 1.6931 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1205 0.7156 -1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3238 0.0716 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7025 -0.2749 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0392 -0.2275 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8810 1.2702 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 2.7311 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.3716 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8627 2.7310 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 11 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,2,2,6,6-pentamethylpiperidine
4.2 InChl
InChI=1S/C10H21N/c1-9(2)7-6-8-10(3,4)11(9)5/h6-8H2,1-5H3
4.3 InChlKey
XULIXFLCVXWHRF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCCC(N1C)(C)C)C
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
