3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
4.2128 2.4549 -0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5310 0.9594 0.1223 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7539 0.0225 -1.2012 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2711 -0.0956 0.3958 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5545 -1.3724 0.0982 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6982 -0.2266 -0.1897 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1630 -2.6518 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4050 -1.5187 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5839 -2.7857 -0.0084 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3108 0.2945 1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9690 -1.3193 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1399 1.5597 2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6915 -0.0392 0.2645 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5441 1.3985 1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5751 -3.1493 -1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1005 0.0047 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4141 1.5653 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8674 1.2376 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4236 1.2388 -1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8480 1.3318 -1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3594 1.0910 -2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1816 0.7478 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6481 -1.4462 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5812 -0.2839 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4282 -3.5315 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2190 -2.6668 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6168 -1.4726 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3842 -1.5965 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0730 -3.6185 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 -0.5154 2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6917 0.4806 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5327 -2.1986 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9370 -1.3902 1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6405 2.3995 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1935 1.8053 3.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1607 0.8427 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0826 2.3469 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1063 0.6545 2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -3.2997 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1127 -2.3766 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0255 -4.0824 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0383 0.0128 1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6618 -0.8966 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2615 -0.7906 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4105 2.1382 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9009 1.1979 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4485 1.2365 -2.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8425 2.1196 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4571 0.5232 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3047 2.2758 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3696 1.2821 -2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6050 0.0277 -2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0949 1.6428 -2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 6 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
3 44 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(4aR,5S,7R,8aS)-7-methyl-5-[[(2S)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
4.2 InChl
InChI=1S/C18H32N2O/c1-13-10-15(12-16-6-3-4-8-19-16)17-7-5-9-20(14(2)21)18(17)11-13/h13,15-19H,3-12H2,1-2H3/t13-,15+,16+,17-,18+/m1/s1
4.3 InChlKey
OELUDEXJAPYWGZ-XNJHUCFUSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H]([C@H]2CCCN([C@H]2C1)C(=O)C)C[C@@H]3CCCCN3
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
