3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-3.1464 0.1344 -0.1574 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9217 -0.2770 1.4958 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1887 0.9110 2.3798 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2098 -2.5035 0.7181 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5606 0.6416 -3.2820 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7332 -0.0987 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9481 -1.0581 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9906 1.1469 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5277 0.8640 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3087 -0.3953 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3452 1.8242 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 -0.7477 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2180 1.3178 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4354 1.2485 1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5161 2.5214 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6088 1.6305 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0141 2.4216 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7856 -0.0086 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8305 0.5231 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6361 0.3172 -2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9991 -0.5956 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3646 -2.0682 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0309 -1.9189 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8490 -2.6552 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9328 -3.1756 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8556 -1.9090 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9819 -1.4690 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9114 0.8561 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2145 1.9080 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4128 1.3948 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0986 -1.1351 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3854 -0.1278 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3362 2.2901 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4647 2.6488 0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3090 1.4734 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3446 1.9839 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5830 0.2593 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9419 2.5239 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3055 3.4495 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3545 2.2147 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1104 0.7321 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1927 1.8862 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4696 3.4122 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7729 1.0179 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2467 -2.6927 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8674 -3.6871 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1361 -0.5114 2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3409 -4.0007 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2060 -2.4774 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8488 -3.5843 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 19 1 0 0 0 0
2 47 1 0 0 0 0
3 19 2 0 0 0 0
4 23 1 0 0 0 0
4 25 1 0 0 0 0
5 20 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 18 2 0 0 0 0
12 22 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
24 46 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)
4.3 InChlKey
CFBUZOUXXHZCFB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2(CCC(CC2)C(=O)O)C#N)OC3CCCC3
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
