3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
-2.9827 -1.2865 -1.3819 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 0.4714 0.7240 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1687 1.5805 -0.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4674 -0.5411 0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3361 -0.1068 0.5842 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2597 -0.9828 0.1443 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7318 0.1953 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3761 1.3398 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0267 -0.7998 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7889 1.3336 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8926 1.0190 -0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5406 -1.1127 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3037 1.0128 1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1629 0.0242 -1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9267 2.1464 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5737 0.0182 1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5649 -0.8339 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2381 -1.6952 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7486 -2.3838 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4775 -0.7646 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6959 -1.4002 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4157 0.2163 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4091 -0.5038 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5349 0.4557 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2714 -0.6826 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1575 1.5792 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6477 -0.6977 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5338 1.5641 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2789 0.4256 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7140 0.4094 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4785 1.9235 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5913 -1.7340 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1837 1.9123 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5034 0.4911 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3180 1.9522 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4349 -1.7190 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1822 -1.7382 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7373 1.9449 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1912 0.4548 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7900 -0.5541 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2204 0.2383 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3838 3.0951 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9801 2.3978 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6385 0.2323 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4966 -0.5645 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8975 0.2222 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 -0.5064 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7465 -2.4744 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3475 -3.1031 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2075 -2.9581 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2489 -0.2060 -2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0653 -1.3729 -2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1456 -0.7809 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4315 -1.9521 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 0.8079 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8359 0.9424 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0424 -1.1358 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7972 -1.5615 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5802 2.4674 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2106 -1.5937 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9846 2.4602 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1370 1.5592 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 30 1 0 0 0 0
3 62 1 0 0 0 0
4 30 2 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 46 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 47 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 58 1 0 0 0 0
26 28 2 0 0 0 0
26 59 1 0 0 0 0
27 29 2 0 0 0 0
27 60 1 0 0 0 0
28 29 1 0 0 0 0
28 61 1 0 0 0 0
29 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid
4.2 InChl
InChI=1S/C24H32N2O4/c27-22(28)18-1-5-20(6-2-18)30-21-7-3-19(4-8-21)25-23(29)26-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H,27,28)(H2,25,26,29)
4.3 InChlKey
KNBWKJBQDAQARU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1NC(=O)NC23CC4CC(C2)CC(C4)C3)OC5=CC=C(C=C5)C(=O)O
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
