3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 89 0 0 0 0 0 0 0999 V2000
2.3826 -2.1542 2.3325 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4362 -4.3215 2.2714 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8586 -3.3064 3.3707 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1989 -3.1191 -3.7647 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8930 -2.0156 -2.9644 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9458 -4.1828 -3.0268 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7338 2.0555 0.6048 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6001 1.2757 -1.5359 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2962 1.2716 -0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5208 -0.6493 0.9932 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4147 -1.2197 2.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8571 0.8869 -0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4626 1.5427 0.2398 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 -2.0063 -0.1263 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0420 2.6264 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3861 3.8918 1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0456 3.9445 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0984 1.6136 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9776 0.7974 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8637 1.6171 1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6516 0.6694 -1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2734 1.0357 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0639 0.1041 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1039 1.3961 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5932 1.4278 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 1.0390 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6714 1.6986 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6474 1.2625 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2910 2.5320 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3853 0.2168 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6870 2.6559 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8790 0.3290 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7449 -1.0611 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5289 3.6310 -0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2870 3.8753 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9159 1.6803 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9661 -3.3078 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1378 4.8324 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5174 4.9541 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4716 -3.2679 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9854 -1.7572 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 -3.2175 -1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6658 -3.2805 1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4996 -3.1798 -1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7225 -3.2427 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3053 -3.1924 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5837 -3.2559 2.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1234 -3.1254 -2.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6605 4.2885 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4171 4.0665 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0947 4.3826 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8502 4.1480 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9936 1.1848 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0537 0.7990 0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1010 2.0519 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8745 -0.2158 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4302 1.6467 2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9271 2.6538 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7018 1.6578 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0543 0.0294 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8931 1.6713 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2491 0.0388 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0323 -0.9262 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5448 0.0817 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1251 1.0787 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6694 2.5191 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4299 -0.0502 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1542 1.3267 2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2550 1.4206 2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5615 2.7888 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4475 3.5750 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3629 4.0195 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3175 1.8966 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1689 2.4802 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3868 0.7602 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3958 -4.0639 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2350 -3.6173 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5340 5.6674 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9985 5.8867 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1253 -1.3757 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7951 -1.0292 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3377 -2.6852 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5196 -3.2207 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 -3.3172 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3878 -3.1613 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
1 47 1 0 0 0 0
2 47 1 0 0 0 0
3 47 1 0 0 0 0
4 48 1 0 0 0 0
5 48 1 0 0 0 0
6 48 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 24 2 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 32 2 0 0 0 0
11 33 2 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 36 1 0 0 0 0
14 33 1 0 0 0 0
14 37 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
19 56 1 0 0 0 0
20 22 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 23 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
25 26 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 34 2 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 35 2 0 0 0 0
34 38 1 0 0 0 0
34 71 1 0 0 0 0
35 39 1 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
37 40 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
38 39 2 0 0 0 0
38 78 1 0 0 0 0
39 79 1 0 0 0 0
40 42 2 0 0 0 0
40 43 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
41 82 1 0 0 0 0
42 44 1 0 0 0 0
42 83 1 0 0 0 0
43 45 2 0 0 0 0
43 84 1 0 0 0 0
44 46 2 0 0 0 0
44 48 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
46 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1-methylcyclopropyl) 4-[3-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxypropyl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C34H37F6N3O5/c1-32(12-13-32)48-31(46)43-14-10-21(11-15-43)7-6-16-47-28-25-8-4-5-9-26(25)42(3)30(45)27(28)29(44)41(2)20-22-17-23(33(35,36)37)19-24(18-22)34(38,39)40/h4-5,8-9,17-19,21H,6-7,10-16,20H2,1-3H3
4.3 InChlKey
JDQOICVJUDEXEQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC1)OC(=O)N2CCC(CC2)CCCOC3=C(C(=O)N(C4=CC=CC=C43)C)C(=O)N(C)CC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
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
