3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-3.8327 -4.0223 -1.1613 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9156 -2.4952 -2.3986 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0609 -2.9763 -0.4578 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.8091 0.6717 1.8321 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0505 1.7286 2.5351 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.9034 2.2130 0.5943 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2885 2.2327 -0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8921 -1.4147 1.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3070 0.0030 0.2315 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3942 -0.0533 -0.7850 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8884 1.4328 -1.1829 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2264 1.3449 -0.4413 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6977 0.9337 -0.3351 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4841 -0.1502 -0.0606 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8675 -0.3385 0.6584 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9343 -0.5496 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2811 -0.7717 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 1.2082 -1.3320 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4124 2.7865 -1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3789 1.9133 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9635 0.2377 -0.2749 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0885 2.5692 -1.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7378 1.7114 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2148 -1.8377 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4893 1.7237 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8732 0.3402 2.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6134 -2.0665 1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8159 1.2080 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7059 -1.1538 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6702 -0.4415 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0988 -1.7513 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4706 0.5147 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7318 0.1511 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3600 -2.1147 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2455 -2.7913 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1764 -1.1636 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6050 1.1679 1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9787 0.7844 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1658 1.9520 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5492 -0.7046 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9283 -1.1389 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1239 -0.9465 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2195 -0.3699 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4254 -1.8526 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4217 0.4636 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9369 3.0884 -2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5617 3.5755 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2261 2.9848 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3895 1.4325 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9360 -0.3196 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6599 3.4148 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2830 2.5386 -3.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5235 2.0626 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8151 2.3347 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1482 -2.3346 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4935 -2.3432 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2593 2.7794 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3402 1.3008 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3658 1.6963 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5425 1.3811 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2156 -0.1877 2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8700 0.3508 2.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0444 0.6204 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9138 -3.1023 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5916 -1.9405 2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8456 -0.7935 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1944 1.5486 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7267 -3.1328 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1556 -1.4657 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 35 1 0 0 0 0
3 35 1 0 0 0 0
4 37 1 0 0 0 0
5 37 1 0 0 0 0
6 37 1 0 0 0 0
7 28 2 0 0 0 0
8 29 2 0 0 0 0
9 21 1 0 0 0 0
9 29 1 0 0 0 0
9 63 1 0 0 0 0
10 28 1 0 0 0 0
10 30 1 0 0 0 0
10 66 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 21 1 0 0 0 0
15 24 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 28 1 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 27 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 34 1 0 0 0 0
31 35 1 0 0 0 0
32 33 2 0 0 0 0
32 67 1 0 0 0 0
33 36 1 0 0 0 0
33 37 1 0 0 0 0
34 36 2 0 0 0 0
34 68 1 0 0 0 0
36 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-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-carboxamide
4.2 InChl
InChI=1S/C27H32F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,13,15-17,19,21H,4,6-12H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1
4.3 InChlKey
AIUHDIPAGREENV-QWBYCMEYSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CCC5C3(CCC(=O)N5)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CC[C@@H]5[C@@]3(CCC(=O)N5)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
