3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-4.4151 2.0039 0.4058 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6104 0.0804 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6317 0.5067 2.3967 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6589 -0.7178 0.7309 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1771 -0.9123 0.3653 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1240 -0.9929 -0.4405 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8847 0.3621 -0.2946 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1083 0.2252 -0.1077 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2579 0.3537 -1.0599 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0185 1.5782 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3712 1.5549 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2998 -0.0148 0.8459 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0980 -2.1267 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1030 -0.8716 -0.6162 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0035 -2.1595 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 -1.5507 0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3354 -2.1962 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 1.6055 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5481 0.1015 -1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0515 0.3061 -2.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4855 1.7394 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5711 0.6577 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0007 0.4672 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8880 -0.7111 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1193 -1.1708 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1083 0.4572 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2007 1.6337 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4926 2.5078 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 1.7193 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9742 2.4013 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0638 0.3385 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7264 -2.9010 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2137 -2.5812 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 -0.9518 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4844 -3.1110 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1869 -2.0837 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2535 -1.9453 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6354 -1.8683 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1497 -2.4355 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9443 -3.0178 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6188 2.5209 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0507 1.5463 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1624 0.9592 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7027 0.0712 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1428 -0.7987 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4267 -0.5327 -2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0115 0.2050 -3.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5868 1.2249 -2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0000 -1.5619 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 2.0724 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2601 2.5078 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2373 2.4633 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 52 1 0 0 0 0
2 22 2 0 0 0 0
3 23 2 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
4 49 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 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 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3aS,3bS,5aS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylic acid
4.2 InChl
InChI=1S/C19H29NO3/c1-18-9-7-13-11(12(18)4-5-14(18)17(22)23)3-6-15-19(13,2)10-8-16(21)20-15/h11-15H,3-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,15-,18-,19+/m0/s1
4.3 InChlKey
MJXIPHMGYJXKLJ-NNXGRLFDSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2C(=O)O)CCC4C3(CCC(=O)N4)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)O)CC[C@H]4[C@@]3(CCC(=O)N4)C
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
