3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
4.6960 1.9961 -0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8308 0.1511 0.3726 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2542 0.3212 -0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2679 -0.8295 0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 -0.9436 -0.3889 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3315 0.2657 0.0580 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0673 -0.9305 0.2027 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6570 0.3768 -0.2720 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1380 0.4330 0.2465 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6433 1.5395 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6567 -0.0853 -0.6542 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1894 1.6394 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3919 -2.1355 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7182 -2.1931 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8412 -0.8655 -0.2422 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7958 -1.6111 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1741 -2.1378 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5345 0.3596 1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1964 0.5890 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9379 1.5881 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8500 0.6630 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2561 1.5171 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0272 0.2923 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3625 -0.8982 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1416 -0.9296 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7094 0.3284 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6385 1.5529 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1861 2.4363 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5838 0.1160 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1929 1.8337 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2581 2.5219 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1284 -3.0050 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3478 -2.4425 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2444 -3.0807 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6911 -2.3239 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7828 -0.8974 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5018 -1.8989 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1517 -2.0684 -1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7030 -3.0196 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2335 -2.1987 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1007 1.2601 1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5918 0.4147 2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0872 -0.4959 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8070 1.5620 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2242 0.5266 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6237 -0.1798 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4379 2.5299 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7505 -1.6951 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8053 2.3696 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4668 2.5050 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 50 1 0 0 0 0
2 21 2 0 0 0 0
3 23 2 0 0 0 0
4 15 1 0 0 0 0
4 23 1 0 0 0 0
4 48 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 29 1 0 0 0 0
12 30 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
14 35 1 0 0 0 0
15 17 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 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
4.2 InChl
InChI=1S/C19H27NO3/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/h8,10-15H,3-7,9H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,15+,18-,19+/m0/s1
4.3 InChlKey
FDESQZBVTKLIQN-MLGOENBGSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2C(=O)O)CCC4C3(C=CC(=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(C=CC(=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
