3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-1.9676 1.5230 0.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6419 -1.0623 -2.2849 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4443 2.9334 -1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3909 -4.8693 -0.3428 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.7392 -4.6517 1.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2980 2.2696 1.0622 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7833 -4.2405 0.5574 N 0 3 0 0 0 0 0 0 0 0 0 0
5.0993 -0.1359 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4796 1.2201 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6767 -0.4850 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0057 1.3207 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3804 0.5454 -0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8705 0.6537 -0.7851 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1791 -0.4032 -1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6337 -0.0274 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6583 -1.2458 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2464 1.8408 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3574 1.7517 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9606 2.5664 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1650 0.9819 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7384 1.3406 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6653 1.1167 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2384 1.4752 -1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0458 0.7081 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1625 -0.6515 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1441 2.1808 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4284 3.7118 1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5144 -1.3591 -1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2026 -1.1188 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 -2.5513 -1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4436 -2.3109 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1253 -3.0271 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9851 2.0369 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6528 1.3931 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0021 -1.5023 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1406 0.2003 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7298 0.8574 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1092 -0.9742 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9697 0.2307 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0068 0.7452 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5733 -1.3882 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9675 -1.0103 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1115 -2.2070 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5544 2.8237 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8062 2.8338 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9096 1.3404 2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 -0.0772 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4311 0.3000 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2470 1.9185 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9707 2.1556 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2113 0.4974 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4876 1.1035 -2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5194 2.5353 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1157 0.8829 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8752 -0.3682 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5422 3.4976 2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6311 3.9120 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9820 4.6287 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5511 -0.9987 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7278 -0.5760 1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6826 -3.0821 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3952 -2.6509 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 26 1 0 0 0 0
2 14 2 0 0 0 0
3 26 2 0 0 0 0
4 7 1 0 0 0 0
5 7 2 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
6 45 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
13 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 26 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
19 27 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 30 1 0 0 0 0
28 59 1 0 0 0 0
29 31 2 0 0 0 0
29 60 1 0 0 0 0
30 32 2 0 0 0 0
30 61 1 0 0 0 0
31 32 1 0 0 0 0
31 62 1 0 0 0 0
M CHG 2 4 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
cyclohexyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
4.2 InChl
InChI=1S/C25H30N2O5/c1-15-21(24(29)32-18-7-5-4-6-8-18)22(16-9-11-17(12-10-16)27(30)31)23-19(26-15)13-25(2,3)14-20(23)28/h9-12,18,22,26H,4-8,13-14H2,1-3H3
4.3 InChlKey
SWWVFYHSSOWZMF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)OC4CCCCC4
4.5 lsomeric SMILES
-
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
