3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
0.7344 -0.3780 -0.8829 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9098 -2.2215 -0.1933 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2163 0.8402 0.4499 N 0 3 1 0 0 0 0 0 0 0 0 0
-1.9359 -0.0446 0.3409 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6405 -0.4151 -1.1396 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1272 2.0528 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4919 0.0297 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0850 -1.2733 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5545 0.8334 -2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8258 1.6557 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5960 -1.2142 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3460 -2.0809 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3167 1.4600 1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3354 -1.2084 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8317 -1.0058 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9015 -0.0857 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2325 -0.4866 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5571 1.2001 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2318 0.4092 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6224 -1.8637 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5564 2.0960 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8938 1.7007 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1182 0.5814 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 -1.0489 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3289 2.7017 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0783 2.5941 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4763 -0.2609 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3491 0.6934 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0945 -0.9542 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2110 -1.9275 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3844 0.5455 -3.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7073 1.4649 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7097 2.5628 -2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6633 1.1038 -2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4594 -1.8071 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8021 -0.9337 2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4320 -2.8929 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2732 -2.5583 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3988 2.0229 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1850 2.1260 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4377 0.6763 2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1803 -1.4684 -2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3836 -2.1494 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5228 1.5314 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2787 0.1173 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1819 -2.1181 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7081 -1.9459 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3342 -2.6027 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2932 3.1007 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6717 2.3980 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 2 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
M CHG 1 3 1
4. 国际命名与标识
4.1 IUPAC Name
[(1R,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylbenzoate
4.2 InChl
InChI=1S/C19H28NO2/c1-15-8-3-4-10-17(15)19(21)22-14-16-9-7-13-20(2)12-6-5-11-18(16)20/h3-4,8,10,16,18H,5-7,9,11-14H2,1-2H3/q+1/t16-,18-,20+/m0/s1
4.3 InChlKey
ACPFNADODZHAHS-XKGZKEIXSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C(=O)OC[C@@H]2CCC[N@@+]3([C@H]2CCCC3)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
