3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
2.7450 -1.6372 -0.9247 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9206 0.5945 -0.5453 N 0 3 2 0 0 0 0 0 0 0 0 0
0.2159 -0.4484 -0.3237 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5701 0.2775 -0.1120 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9750 1.6229 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2905 -0.1114 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1450 -1.4081 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5068 1.3121 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3692 2.3045 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5939 -1.0559 0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4928 -2.0838 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7174 1.3293 -1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7282 -0.6959 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2552 -1.0297 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8135 0.8032 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2797 1.1022 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7485 2.3570 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2640 -0.6714 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0570 0.6684 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6093 -2.1991 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1426 -0.8873 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4543 1.8625 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3879 0.8126 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2986 2.9495 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6040 2.9722 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5404 -1.5716 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7419 -0.5023 1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7144 -2.7246 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4538 -2.7365 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5686 1.9996 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 0.5814 -2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2060 1.9076 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6351 -1.2228 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6830 -0.1590 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4886 -2.2412 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 35 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 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
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
M CHG 1 2 1
4. 国际命名与标识
4.1 IUPAC Name
[(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methanol
4.2 InChl
InChI=1S/C11H22NO/c1-12-7-3-2-6-11(12)10(9-13)5-4-8-12/h10-11,13H,2-9H2,1H3/q+1/t10-,11+,12-/m0/s1
4.3 InChlKey
YAUVTYWHVQNESX-TUAOUCFPSA-N
4.4 Canonical SMILES
C[N@@+]12CCCC[C@@H]1[C@@H](CCC2)CO
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
