3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
-3.8266 4.0382 1.0877 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.8807 2.5406 2.3486 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0448 2.9987 0.4005 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.8445 -0.6563 -1.7419 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1117 -1.7539 -2.4633 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.9480 -2.2118 -0.5153 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2901 -2.2340 0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8213 1.5577 -1.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3121 -0.0189 -0.2678 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3769 0.0616 0.7744 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9065 -1.4363 1.1518 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7120 -0.9492 0.3026 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2410 -1.3649 0.4013 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5049 0.1278 -0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8890 0.2916 -0.7234 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9525 0.5260 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4298 -1.1994 1.3129 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2968 0.7280 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4288 -2.7783 1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3914 -1.9436 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0695 -2.5503 1.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9730 -0.2836 0.2325 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7519 -1.7549 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4884 -1.7667 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8947 -0.4055 -2.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2735 1.7454 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8054 -1.2034 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5440 2.1763 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6690 1.2240 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6586 0.4477 0.3151 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.0948 1.7669 0.4382 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.4891 -0.5102 -0.2667 C 1 0 0 0 0 0 0 0 0 0 0 0
-5.7558 -0.1488 -0.7256 C 1 0 0 0 0 0 0 0 0 0 0 0
-5.3616 2.1281 -0.0206 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.2268 2.8139 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1921 1.1703 -0.6026 C 1 0 0 0 0 0 0 0 0 0 0 0
-6.6441 -1.1725 -1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0045 -0.7721 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1702 -1.9781 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5695 0.7016 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1403 0.9126 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9535 1.1344 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3881 -0.4408 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4354 1.8052 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2312 0.2958 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9580 -3.0651 2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5703 -3.5818 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2293 -3.0136 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4074 -1.4623 2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2570 -2.4999 3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6465 -3.4007 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9274 0.2732 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5368 -2.1041 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8283 -2.3813 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3448 -1.3522 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3591 -1.7572 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2548 -2.8174 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2126 0.0880 -2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8879 -0.3816 -2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6005 -1.4566 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4963 2.4672 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0482 -0.6963 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7889 3.2102 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 0.8077 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2181 -1.5484 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7233 3.1491 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1750 1.4722 -0.9536 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 27 2 0 0 0 0
8 29 2 0 0 0 0
9 22 1 0 0 0 0
9 29 1 0 0 0 0
9 62 1 0 0 0 0
10 27 1 0 0 0 0
10 30 1 0 0 0 0
10 64 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 16 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
15 22 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
17 27 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 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 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 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 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 28 2 0 0 0 0
26 61 1 0 0 0 0
28 29 1 0 0 0 0
28 63 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 65 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 66 1 0 0 0 0
36 67 1 0 0 0 0
M ISO 6 30 13 31 13 32 13 33 13 34 13 36 13
4. 国际命名与标识
4.1 IUPAC Name
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
4.2 InChl
InChI=1S/C27H30F6N2O2/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/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1/i3+1,5+1,13+1,14+1,18+1,20+1
4.3 InChlKey
JWJOTENAMICLJG-JADBXJRRSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CCC5C3(C=CC(=O)N5)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)N[13C]4=[13C]([13CH]=[13CH][13C](=[13CH]4)C(F)(F)F)C(F)(F)F)CC[C@@H]5[C@@]3(C=CC(=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
