3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-0.4561 -1.4765 -0.1574 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2778 -2.1092 1.2262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3411 0.3068 -0.7380 N 0 3 1 0 0 0 0 0 0 0 0 0
-2.8900 0.0375 -0.2380 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7881 -1.3923 0.3543 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3773 0.0515 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4774 1.7546 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4427 1.1357 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8325 -1.6465 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2454 -1.3433 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0117 2.7983 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 2.5369 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6608 -0.5871 -1.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3858 -1.7128 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8632 -1.7153 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7176 -1.4150 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1155 -0.9835 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3961 0.3056 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1366 -1.9200 -0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7312 0.6497 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3809 1.2609 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4495 -1.5816 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7463 -0.3055 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0117 1.9389 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6777 2.5370 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9906 2.8753 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2607 0.1060 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9685 -2.1029 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3715 0.1967 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2321 0.8029 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5291 1.9108 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8717 1.8189 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3875 0.9955 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0019 1.0750 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7839 -2.6932 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6123 -1.0403 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5601 -2.1030 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9377 -1.4341 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6765 2.8317 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0692 3.7897 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 2.6579 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2887 3.2767 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6440 -1.6381 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6572 -0.3210 -2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9076 -0.3994 -2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3384 -2.7691 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1384 -1.1057 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2435 -0.6490 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7369 -2.3256 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 -2.9200 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3395 1.0510 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2440 -2.3112 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7796 -0.0631 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0306 2.2253 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8833 3.2665 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2209 3.8689 1.1163 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 27 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 28 1 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
19 50 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 51 1 0 0 0 0
22 23 2 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
25 26 2 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
M CHG 1 3 1
4. 国际命名与标识
4.1 IUPAC Name
[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate
4.2 InChl
InChI=1S/C23H30NO2/c1-24-14-5-4-13-22(24)20(11-7-15-24)17-26-23(25)16-19-10-6-9-18-8-2-3-12-21(18)19/h2-3,6,8-10,12,20,22H,4-5,7,11,13-17H2,1H3/q+1/t20-,22+,24-/m1/s1
4.3 InChlKey
FQTGQVXSCBPNGP-JCTONOIOSA-N
4.4 Canonical SMILES
C[N@+]12CCCC[C@H]1[C@H](CCC2)COC(=O)CC3=CC=CC4=CC=CC=C43
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
