3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-8.5131 2.4727 -0.4760 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.5292 -2.3983 -0.6268 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5559 -2.1433 -1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6571 -0.7926 0.4611 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9693 2.8086 0.2597 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7821 -1.3078 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9146 -0.1912 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4776 -1.8996 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4493 -0.6466 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5815 -0.8528 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6522 0.4031 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8516 -2.3837 0.2376 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0193 0.8410 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1520 -3.0634 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1176 -1.7708 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3754 0.5003 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6446 2.1581 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3300 1.5295 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7875 -0.8241 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6500 3.0956 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6770 1.1904 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8167 -0.0126 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1413 -1.1350 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0869 -0.1262 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2127 0.9355 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5637 -0.1918 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3555 1.7039 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7066 0.5767 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1026 1.5245 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1415 -0.5187 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2328 -0.9696 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8519 -2.7380 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2654 -2.2893 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3313 -0.1562 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1288 -1.4077 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2643 -0.0910 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4730 -1.3306 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2176 1.2068 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8849 0.8238 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5020 -3.1502 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2543 -2.3470 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3698 -3.7817 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0907 -3.6265 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6261 2.4990 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1928 -0.6028 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0931 -1.6519 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4185 4.1397 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4375 1.9623 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1453 -0.3600 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6394 1.0853 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3224 -0.9043 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6522 2.4389 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2801 0.4270 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 23 1 0 0 0 0
3 15 2 0 0 0 0
4 15 1 0 0 0 0
4 22 1 0 0 0 0
4 45 1 0 0 0 0
5 18 2 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
19 23 2 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 24 2 0 0 0 0
21 48 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
4.2 InChl
InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16?,17?/m1/s1
4.3 InChlKey
KRTIYQIPSAGSBP-KLAILNCOSA-N
4.4 Canonical SMILES
CC(C1CCC(CC1)C2=C3C=C(C=CC3=NC=C2)F)C(=O)NC4=CC=C(C=C4)Cl
4.5 lsomeric SMILES
C[C@H](C1CCC(CC1)C2=C3C=C(C=CC3=NC=C2)F)C(=O)NC4=CC=C(C=C4)Cl
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
