3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-3.9503 2.4499 -0.6381 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.7489 -0.1281 0.1308 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2203 2.0752 1.7385 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9805 -0.4081 -0.5617 N 0 3 1 0 0 0 0 0 0 0 0 0
2.5249 -0.4473 -0.4624 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1641 0.8981 -0.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5592 0.7435 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5149 -1.7294 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9933 -1.6550 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6619 2.0358 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1445 2.0817 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2339 -0.2648 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 -2.9514 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4846 -2.9649 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0945 1.2768 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2566 -0.2146 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8670 0.9427 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0320 -1.3261 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2527 0.9886 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4177 -1.2801 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0281 -0.1228 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8553 -0.6258 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2359 0.7958 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5051 0.7258 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0210 0.5008 -2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9646 -1.7485 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5697 -1.7093 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6652 -1.5884 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0895 -1.6814 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0792 1.8971 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0377 3.0038 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7284 2.4202 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8692 2.8434 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5574 0.6579 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 -1.0765 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6886 -3.8547 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4720 -3.0215 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7617 -3.8010 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9809 -3.1396 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1318 0.4048 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 1.8603 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1594 2.3073 2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3051 1.8504 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5761 -2.2323 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0068 -2.1547 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 42 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
M CHG 1 4 1
4. 国际命名与标识
4.1 IUPAC Name
[(1R,5R,9aR)-5-[(3,4-dichlorophenyl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methanol
4.2 InChl
InChI=1S/C17H24Cl2NO/c18-15-7-6-13(10-16(15)19)11-20-8-2-1-5-17(20)14(12-21)4-3-9-20/h6-7,10,14,17,21H,1-5,8-9,11-12H2/q+1/t14-,17+,20+/m0/s1
4.3 InChlKey
HHQCFQRIFDLCHB-JNAXZKDPSA-N
4.4 Canonical SMILES
C1CC[N@@+]2(CCC[C@H]([C@H]2C1)CO)CC3=CC(=C(C=C3)Cl)Cl
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
