3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
-1.0574 0.6047 -0.4620 N 0 3 2 0 0 0 0 0 0 0 0 0
3.5288 -1.2907 -0.3359 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 -0.4034 -0.4871 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0286 1.4812 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4087 -0.1435 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4701 0.3565 -0.3208 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0763 -1.5045 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3110 2.1854 0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4949 1.2273 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5604 -1.2358 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4090 -2.2204 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0186 1.5089 -1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6228 -0.5658 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1012 -0.8747 -1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2280 0.8398 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8444 2.2082 0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4582 -0.5819 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2063 0.6022 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6098 1.0154 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0045 -1.0962 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7170 -2.2565 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3101 2.7072 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4391 2.9650 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4261 1.8074 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4957 0.6041 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5015 -1.7702 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6378 -0.8071 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5197 -2.9690 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4315 -2.7610 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0226 0.8682 -2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9064 2.1489 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1208 2.1268 -1.7052 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 5 1 0 0 0 0
1 12 1 0 0 0 0
2 13 3 0 0 0 0
3 6 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 15 1 0 0 0 0
4 16 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 13 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
M CHG 1 1 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-carbonitrile
4.2 InChl
InChI=1S/C11H19N2/c1-13-7-3-2-6-11(13)10(9-12)5-4-8-13/h10-11H,2-8H2,1H3/q+1/t10-,11+,13-/m0/s1
4.3 InChlKey
LPETYMAKMFRORA-LOWVWBTDSA-N
4.4 Canonical SMILES
C[N@@+]12CCCC[C@@H]1[C@@H](CCC2)C#N
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
