3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 74 0 1 0 0 0 0 0999 V2000
-5.0858 3.4232 -1.7292 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3252 -3.0128 0.5884 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1315 2.4813 -0.2902 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9294 0.5848 0.3700 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3849 -1.8655 -1.4363 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9729 0.9488 -1.4150 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2374 -0.0685 0.5486 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6137 1.9329 1.8700 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9501 -2.4044 -0.1315 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4101 -1.6765 -0.0681 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0997 -1.5759 0.4538 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2258 -0.2476 -0.3624 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4246 0.6355 0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2976 -0.4012 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3106 -2.7789 -0.6677 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8615 0.4949 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6451 -3.7758 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4153 -2.3619 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7262 -0.2331 0.0933 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7766 -4.0848 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5947 -1.5191 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8619 -1.3123 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1627 1.1892 1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6719 1.8312 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7747 -2.5839 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8936 2.3329 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0981 1.8158 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9361 0.1076 1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7886 -1.5226 -1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0073 -0.2137 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2029 1.9493 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 1.2892 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2871 3.3336 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5432 4.0085 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6931 3.2795 1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2001 -2.5816 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8724 -1.3433 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4641 -0.5344 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1305 -0.6600 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2339 0.1688 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 -2.8458 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 0.9241 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9266 1.3364 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 -4.5371 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6699 -3.7544 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3311 -3.2444 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6229 -2.7309 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8705 -0.5554 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3867 -4.4660 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7483 -4.8747 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5012 -2.1281 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4815 -1.2905 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1428 -0.6756 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8082 -0.7591 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 -2.1953 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9301 0.4019 2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3277 1.8986 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0322 1.7298 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8351 2.3273 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4724 -0.0548 2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7389 0.8405 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3691 -0.8213 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8268 -1.5308 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3528 -2.3136 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1267 -1.4699 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8085 1.0635 -2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1625 3.8548 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6247 5.0906 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8931 3.7985 2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 25 2 0 0 0 0
3 27 2 0 0 0 0
4 19 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 25 1 0 0 0 0
5 29 1 0 0 0 0
5 63 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
6 66 1 0 0 0 0
7 30 2 0 0 0 0
7 32 1 0 0 0 0
8 32 1 0 0 0 0
8 35 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
13 19 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 20 1 0 0 0 0
15 25 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 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
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 2 0 0 0 0
24 59 1 0 0 0 0
26 27 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
33 67 1 0 0 0 0
34 35 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3aS,3bS,5aR,9aS,9bS,11aS)-8-fluoro-N-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
4.2 InChl
InChI=1S/C27H34FN5O2/c1-26-11-10-17-15(6-9-21-27(17,2)13-19(28)25(35)33(21)3)16(26)7-8-18(26)24(34)30-14-22-31-20-5-4-12-29-23(20)32-22/h4-5,12-13,15-18,21H,6-11,14H2,1-3H3,(H,30,34)(H,29,31,32)/t15-,16-,17-,18+,21+,26-,27+/m0/s1
4.3 InChlKey
GBEUKTWTUSPHEE-JWJWXJQQSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2C(=O)NCC4=NC5=C(N4)C=CC=N5)CCC6C3(C=C(C(=O)N6C)F)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NCC4=NC5=C(N4)C=CC=N5)CC[C@@H]6[C@@]3(C=C(C(=O)N6C)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
