3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
4.6693 2.6778 0.8359 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9020 1.6844 0.1476 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9777 -0.3007 -0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0443 0.6486 -0.1816 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1831 -0.7662 -0.1207 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 -1.1048 -0.0675 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5968 -1.1026 0.5256 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4836 0.2736 0.2361 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4950 0.0086 -0.0600 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9670 0.3471 -0.2779 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4119 1.4556 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8585 1.3611 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7659 -0.8730 0.2865 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8055 -0.3066 0.6947 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6578 -2.2561 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4584 -2.3545 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0926 -2.2190 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8828 -1.8480 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6529 1.6591 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 -0.0930 -1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0148 0.3475 -1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0398 1.4681 0.8295 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0268 0.3275 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8708 0.4289 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8628 -1.8839 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0064 2.4207 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2486 -1.2514 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4822 -0.9203 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5371 0.3557 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4328 1.5125 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0071 2.4071 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8515 1.5061 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4360 2.1913 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7798 -0.7866 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7414 0.0249 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2109 -3.2188 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6665 -2.2129 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1610 -3.1324 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4007 -2.7842 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6489 -3.0345 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0986 -2.4270 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5748 -2.2580 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2211 -2.2038 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0451 2.1491 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7172 2.3946 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2246 -1.0086 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7594 -0.0764 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2952 0.7496 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 -0.5359 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0447 0.3762 -2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5150 1.2266 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9534 1.1578 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3413 -2.1379 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8696 -2.7385 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8976 -1.6296 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7820 3.4864 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9173 2.2015 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1412 2.1831 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
2 26 1 0 0 0 0
3 23 2 0 0 0 0
4 24 2 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 23 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
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 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 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
4.2 InChl
InChI=1S/C21H32FNO3/c1-20-10-9-14-12(13(20)6-7-15(20)19(25)26-4)5-8-17-21(14,2)11-16(22)18(24)23(17)3/h12-17H,5-11H2,1-4H3/t12-,13-,14-,15+,16?,17+,20-,21+/m0/s1
4.3 InChlKey
KORNLUVRNUHNPK-OSAZUBOVSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2C(=O)OC)CCC4C3(CC(C(=O)N4C)F)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)OC)CC[C@@H]4[C@@]3(CC(C(=O)N4C)F)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
